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Home> Hot Product Listed 1   > 1,2,4-Triazine-3,5-diamine,6-(2,3-dichlorophenyl)-

1,2,4-Triazine-3,5-diamine,6-(2,3-dichlorophenyl)-

Iupac Name:6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CAS No.:84057-84-1
EINECS(EC#):281-901-8
Molecular Weight:256.09
Molecular Formula:C9H7Cl2N5 (Products with the same molecular formula)
MOL File:84057-84-1.mol
Names and Identifiers
Synonyms

BW 430CLamictalLamidusLamotrigin6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine1,2,4-Triazine-3,5-diamine,6-(2,3-dichlorophenyl)-Lamictal XRLTG3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine

Inchi
InChI=1/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
InChkey
PYZRQGJRPPTADH-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N
Properties
Appearance
white crystallization
Density
1.572 g/cm3
Melting Point
177-181℃
Boiling Point
503.1 °C at 760 mmHg
Flash Point
258.1 °C
Water
DMSO: 20 mg/mL at 60 °C, soluble
Solubilities
DMSO: 20 mg/mL at 60 °C, soluble
Color/Form
white
Stability
Stable at normal temperatures and pressures.
Storage temp
2-8°C
Safety and Handling
Hazard Codes
T: Toxic;
Risk Statements
R25
Safety Statements
45-36-26
HazardClass
6.1(b)
PackingGroup
III
Transport
UN 2811 6
Exposure Standards and Regulations
The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl lamotrigine, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.
Specification

The IUPAC name of?Lamotrigine is?6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine. With the?CAS registry number 84057-84-1, it is also named as?3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine; Lamictal.?The product's categories are?APIs, all inhibitors, inhibitors, intermediates & fine chemicals, pharmaceuticals, glutamate receptor. It is?white to cream coloured powder.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: -0.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.44; (4)ACD/LogD (pH 7.4): -0.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.63; (8)ACD/KOC (pH 7.4): 18.62; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.706; (13)Molar Refractivity: 63.38 cm3; (14)Molar Volume: 162.8 cm3; (15)Polarizability: 25.12×10-24 cm3; (16)Surface Tension: 79.6 dyne/cm; (17)Enthalpy of Vaporization: 77.23 kJ/mol; (18)Vapour Pressure: 3E-10 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 9; (21)Exact Mass: 255.007851; (22)MonoIsotopic Mass: 255.007851; (23)Topological Polar Surface Area: 90.7; (24)Heavy Atom Count: 16.

Uses of Lamotrigine:?It can be used in many fields.?Lamotrigine is an anticonvulsant drug used in the treatment of epilepsy and bipolar disorder. It is also acts as a mood stabilizer.?It is most effective in the treatment and prophylaxis of bipolar depression. In addition, its off-label uses include the treatment of peripheral neuropathy, trigeminal neuralgia, migraines, and reducing neuropathic pain.?Lamotrigine also has side effects. If the doses over 50 mg qid, people may be headaches, dizziness and insomnia. In very rare cases, Lamotrigine has been known to cause the development of a dangerous rash called Stevens-Johnson syndrome.

When you are using this chemical, please be cautious about it as the following:
It is toxic if swallowed.?And it is irritating to eyes, respiratory system and skin.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?If you want to contact this product, you must wear suitable protective clothing.?In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
1. SMILES: Clc2c(Cl)c(c1nnc(nc1N)N)ccc2;
2.?InChI: InChI=1/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16).

The following is the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
man TDLo oral 19mg/kg (19mg/kg) BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE

CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE
Lancet. Vol. 342, Pg. 1552, 1993.
man TDLo oral 45mg/kg/25D-I (45mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" Journal of Clinical Psychiatry. Vol. 59, Pg. 87, 1998.
mouse LD50 oral 245mg/kg (245mg/kg) ? Epilepsia Vol. 25, Pg. 655, 1984.
rat LD50 oral 205mg/kg (205mg/kg) ? Epilepsia Vol. 25, Pg. 655, 1984.
women TDLo oral 2mg/kg/30H-I (2mg/kg) GASTROINTESTINAL: NAUSEA OR VOMITING

KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)"
Pediatrics. Vol. 98, Pg. 294, 1996.
?

Octanol/Water Partition Coefficient
log Kow = 0.99 (est)
Report

The IUPAC name of?Lamotrigine is?6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine. With the?CAS registry number 84057-84-1, it is also named as?3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine; Lamictal.?The product's categories are?APIs, all inhibitors, inhibitors, intermediates & fine chemicals, pharmaceuticals, glutamate receptor. It is?white to cream coloured powder.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: -0.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.44; (4)ACD/LogD (pH 7.4): -0.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.63; (8)ACD/KOC (pH 7.4): 18.62; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.706; (13)Molar Refractivity: 63.38 cm3; (14)Molar Volume: 162.8 cm3; (15)Polarizability: 25.12×10-24 cm3; (16)Surface Tension: 79.6 dyne/cm; (17)Enthalpy of Vaporization: 77.23 kJ/mol; (18)Vapour Pressure: 3E-10 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 9; (21)Exact Mass: 255.007851; (22)MonoIsotopic Mass: 255.007851; (23)Topological Polar Surface Area: 90.7; (24)Heavy Atom Count: 16.

Uses of Lamotrigine:?It can be used in many fields.?Lamotrigine is an anticonvulsant drug used in the treatment of epilepsy and bipolar disorder. It is also acts as a mood stabilizer.?It is most effective in the treatment and prophylaxis of bipolar depression. In addition, its off-label uses include the treatment of peripheral neuropathy, trigeminal neuralgia, migraines, and reducing neuropathic pain.?Lamotrigine also has side effects. If the doses over 50 mg qid, people may be headaches, dizziness and insomnia. In very rare cases, Lamotrigine has been known to cause the development of a dangerous rash called Stevens-Johnson syndrome.

When you are using this chemical, please be cautious about it as the following:
It is toxic if swallowed.?And it is irritating to eyes, respiratory system and skin.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?If you want to contact this product, you must wear suitable protective clothing.?In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
1. SMILES: Clc2c(Cl)c(c1nnc(nc1N)N)ccc2;
2.?InChI: InChI=1/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16).

The following is the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
man TDLo oral 19mg/kg (19mg/kg) BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE

CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE
Lancet. Vol. 342, Pg. 1552, 1993.
man TDLo oral 45mg/kg/25D-I (45mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" Journal of Clinical Psychiatry. Vol. 59, Pg. 87, 1998.
mouse LD50 oral 245mg/kg (245mg/kg) ? Epilepsia Vol. 25, Pg. 655, 1984.
rat LD50 oral 205mg/kg (205mg/kg) ? Epilepsia Vol. 25, Pg. 655, 1984.
women TDLo oral 2mg/kg/30H-I (2mg/kg) GASTROINTESTINAL: NAUSEA OR VOMITING

KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)"
Pediatrics. Vol. 98, Pg. 294, 1996.
?

Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Reach Info
MSDS

Download/Modify | Technical supported by XiXisys.com. For US version, EU version (23 languages) and more, please refer to xixisys.com/en/sds/search

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name lamotrigine

1.2 Other means of identification

Product number -
Other names Lamictal Cd

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

Company WWW.GuideChem.COM
Address 8F, Block C, No.3 Building, Zijin Plaza, No.701, Gudun Road, Hangzhou, Zhejiang 310030, China
Telephone +86-571-89739798
Fax 86(21)54365166

1.5 Emergency phone number

Emergency phone number +86-571-89739798
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

3.Composition/information on ingredients

3.1 Substances

Chemical name Common names and synonyms CAS number EC number Concentration
lamotrigine lamotrigine 84057-84-1 none 100%

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.

In case of skin contact

Wash off with soap and plenty of water. Consult a physician.

In case of eye contact

Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.

If swallowed

Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

4.2 Most important symptoms/effects, acute and delayed

no data available

4.3 Indication of immediate medical attention and special treatment needed, if necessary

/SRP:/ Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR if necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on the left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Poisons A and B/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Advice for firefighters: Wear self contained breathing apparatus for fire fighting if necessary.

5.2 Specific hazards arising from the chemical

no data available

5.3 Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2 Environmental precautions

Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided.

6.3 Methods and materials for containment and cleaning up

ACCIDENTAL RELEASE MEASURES. Personal precautions, protective equipment and emergency procedures: Wear respiratory protection. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.; Environmental precautions: Prevent further leakage or spillage if safe to do so. Do not let product enter drains.; Methods and materials for containment and cleaning up Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed containers for disposal.

7.Handling and storage

7.1 Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2 Conditions for safe storage, including any incompatibilities

Conditions for safe storage, including any incompatibilities: Keep container tightly closed in a dry and well-ventilated place. Recommended storage temperature: 2 - 8 degC Keep in a dry place.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

no data available

Biological limit values

no data available

8.2 Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state white crystallization
Colour White to pale cream-colored powder. Crystals from isopropanol
Odour no data available
Melting point/ freezing point 217\u00b0C(lit.)
Boiling point or initial boiling point and boiling range 168\u00b0C/1mmHg(lit.)
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 21\u00b0C(lit.)
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility In water, 170 mg/L at 25\u00b0C
Partition coefficient n-octanol/water (log value) no data available
Vapour pressure 9.4X10-9 mm Hg at 25\u00b0C (est)
Density and/or relative density 1.572 g/cm3
Relative vapour density no data available
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Stable under recommended storage conditions.

10.3 Possibility of hazardous reactions

no data available

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

no data available

10.6 Hazardous decomposition products

Special hazards arising from the substance or mixture: Carbon oxides, nitrogen oxides (NOx), Hydrogen chloride gas

11.Toxicological information

Acute toxicity

  • Oral: no data available
  • Inhalation: no data available
  • Dermal: no data available

Skin corrosion/irritation

no data available

Serious eye damage/irritation

no data available

Respiratory or skin sensitization

no data available

Germ cell mutagenicity

no data available

Carcinogenicity

no data available

Reproductive toxicity

no data available

STOT-single exposure

no data available

STOT-repeated exposure

no data available

Aspiration hazard

no data available

12.Ecological information

12.1 Toxicity

  • Toxicity to fish: no data available
  • Toxicity to daphnia and other aquatic invertebrates: no data available
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

no data available

12.3 Bioaccumulative potential

An estimated BCF of 23 was calculated in fish for lamotrigine(SRC), using a log Kow of 2.57(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

12.4 Mobility in soil

Using a structure estimation method based on molecular connectivity indices(1), the Koc of lamotrigine can be estimated to be 1900(SRC). According to a classification scheme(2), this estimated Koc value suggests that lamotrigine is expected to have low mobility in soil. The pKa1 and pKa2 of lamotrigine are 8.53 and 9.21(3), respectively, indicating that this compound will exist partially in the cation form in the environment and cations generally adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).

12.5 Other adverse effects

no data available

13.Disposal considerations

13.1 Disposal methods

Product

The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

Contaminated packaging

Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

14.Transport information

14.1 UN Number

ADR/RID: UN2811 IMDG: UN2811 IATA: UN2811

14.2 UN Proper Shipping Name

ADR/RID: TOXIC SOLID, ORGANIC, N.O.S.
IMDG: TOXIC SOLID, ORGANIC, N.O.S.
IATA: TOXIC SOLID, ORGANIC, N.O.S.

14.3 Transport hazard class(es)

ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1

14.4 Packing group, if applicable

ADR/RID: III IMDG: III IATA: III

14.5 Environmental hazards

ADR/RID: no IMDG: no IATA: no

14.6 Special precautions for user

no data available

14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

no data available

15.Regulatory information

15.1 Safety, health and environmental regulations specific for the product in question

Chemical name Common names and synonyms CAS number EC number
lamotrigine lamotrigine 84057-84-1 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Listed.
EC Inventory Listed.
United States Toxic Substances Control Act (TSCA) Inventory Not Listed.
China Catalog of Hazardous chemicals 2015 Not Listed.
New Zealand Inventory of Chemicals (NZIoC) Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Not Listed.
Vietnam National Chemical Inventory Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Not Listed.

16.Other information

Information on revision

Creation Date Aug 12, 2017
Revision Date Aug 12, 2017

Abbreviations and acronyms

  • CAS: Chemical Abstracts Service
  • ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
  • RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
  • IMDG: International Maritime Dangerous Goods
  • IATA: International Air Transportation Association
  • TWA: Time Weighted Average
  • STEL: Short term exposure limit
  • LC50: Lethal Concentration 50%
  • LD50: Lethal Dose 50%
  • EC50: Effective Concentration 50%

References

  • IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
  • HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
  • IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
  • eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
  • CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
  • ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
  • ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
  • Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
  • ECHA - European Chemicals Agency, website: https://echa.europa.eu/

Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.

Precursor and Product
Computational chemical data

Molecular Weight:256.09138 [g/mol]
Molecular Formula:C9H7Cl2N5
XLogP3-AA:1.4
H-Bond Donor:2
H-Bond Acceptor:1
Rotatable Bond Count:1
Tautomer Count:9
Exact Mass:255.007851
MonoIsotopic Mass:255.007851
Topological Polar Surface Area:90.7
Heavy Atom Count:16
Formal Charge:0
Complexity:242
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Donor Count:2
Feature 3D Cation Count:2
Feature 3D Ring Count:2
Effective Rotor Count:1
Conformer Sampling RMSD:0.6
CID Conformer Count:3

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