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Home> Encyclopedia > Hot Product Listed 1   > 1,2,4-Triazine-3,5-diamine,6-(2,3-dichlorophenyl)-
84057-84-1 structure

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 (isomer)
Names and Identifiers
Synonyms

1,2,4-triazine-3,5-diamine, 6-(2,3-dichlorophenyl)- 3,5-diamino-(2,3-dichlorophenyl)-1,2,4-triazine 3,5-diamino-6-(2,3,-dichlorophenyl)-1,2,4-triazine 3,5-diamino-6-(2,3-dichlorophenyl)- as -triazine 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine 3,5-diamino-6-(2,3-dichlorophenyl)-as-triazine 57L841 6-(2,2,4-triazine-3,5-diyldiamine 6-(2,3-Dichloro-phenyl)-[1,2,4]tria 6-(2,3-dichloro-phenyl)-[1,2,4]triazine-3,5-diamine 6-(2,3-dichloro-phenyl)-[1,2,4]triazine-3,5-diamine(lamotrigine) 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine. 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diyldiamine 6-[2,3-bis(chloranyl)phenyl]-1,2,4-triazine-3,5-diamine 84057-84-1 A11873 A840709 AB0014255 AB00384359_17 AB00384359_18 AB00384359-16 AC-10298 AC1L1GWT AJ-08354 AK-72807 AKOS005561147 AN-35947 ANW-44921 AT-15488 B2249 BC200572 BCP12156 bdbm50031299 BIDD:GT0794 BIO-0056 BR-72807 BRD-K93460210-071-01-6 bw 430c BW430C bw-430c c9h7cl2n5 cas-84057-84-1 CCG-100856 certified reference material chebi:6367 CHEMBL741 cpd000058464 crisomet CS-2616 CTK8B4406 D00354 D03FLC DB00555 desitin brand of lamotrigine DSSTox_CID_3195 DSSTox_GSID_23195 DSSTox_RID_76918 DTXSID2023195 einecs 281-901-8 EU-0100688 eur-1048 F2173-0540 faes brand of lamotrigine FT-0602546 gi 267119x glaxo wellcome brand of lamotrigine glaxosmithkline brand of lamotrigine gtpl2622 gw 273293 HMS2051C10 HMS2089M08 HMS2093P21 HMS2230L04 HMS3262I17 HMS3268G17 HMS3371O16 HMS3393C10 HMS3657A17 HMS3715H21 hsdb 7526 HY-B0495 hydroxymethyl progesterone J10032 juste brand of lamotrigine K499 KS-00000XIV KS-1074 L 3791 L0241 L-205 labileno lamictal lamictal (tn) lamictal cd lamictal odt lamictal xr lamictin lamictin (tn) Lamidus lamiktal lamitor lamitrin lamotrigin lamotrigina lamotrigina [spanish] lamotrigine lamotrigine (jan/usan/inn) lamotrigine [usan:inn:ban] lamotrigine [usan:usp:inn:ban] Lamotrigine 1.0 mg/ml in Methanol lamotrigine for peak identification, european pharmacopoeia (ep) reference standard Lamotrigine for system suitability, European Pharmacopoeia (EP) Reference Standard Lamotrigine solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material lamotrigine, >=98%, powder Lamotrigine, 98% Lamotrigine, British Pharmacopoeia (BP) Reference Standard Lamotrigine, European Pharmacopoeia (EP) Reference Standard lamotrigine, pharmaceutical secondary standard Lamotrigine, United States Pharmacopeia (USP) Reference Standard lamotriginum lamotriginum [latin] LOPAC0_000688 lopac-l-3791 LP00688 LS-155249 LTG MCULE-7648410888 mfcd00865333 MLS000069685 MLS000759486 MLS001077325 MLS001423991 MOLPORT-003-666-744 NC00106 NCGC00015605-01 NCGC00015605-02 NCGC00015605-03 NCGC00015605-04 NCGC00015605-05 NCGC00015605-06 NCGC00015605-07 NCGC00015605-08 NCGC00015605-09 NCGC00015605-10 NCGC00022936-02 NCGC00022936-04 NCGC00022936-05 NCGC00261373-01 NE61394 nsc746307 nsc-746307 NSC759171 nsc-759171 OPERA_ID_12 Pharmakon1600-01505610 PYZRQGJRPPTADH-UHFFFAOYSA-N Q-201221 s3024 SAM001246697 SBI-0050666.P002 SC-12025 SCHEMBL35439 SMP2_000303 smr000058464 SR-01000000187 SR-01000000187-10 SR-01000000187-2 SR-01000000187-4 SR-01000000187-7 ST24024203 STK628377 SW197486-3 tocris-1611 tox21_110179 Tox21_110179_1 tox21_500688 TR-026049 TRI020 U3H27498KS UNII-U3H27498KS Z1550648755 ZINC13156 zine-3,5-diamine

Inchi
InChI=1S/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
Isomers Smiles
C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N
Properties
Appearance
white crystallization
Density
1.572
Melting Point
177-181℃
Boiling Point
503.1 °C at 760 mmHg
Vapour
9.4X10-9 mm Hg at 25 deg C (est)
Flash Point
258.1 °C
Solubility
DMSO: 20 mg/mL at 60 °C, soluble
Color/Form
white
Other physical and chemical properties
Solid
Stability
Stable at normal temperatures and pressures.
HS Code
2933699090
Storage temp
2-8°C
Safety and Handling
Hazard Codes
T
Risk Statements
R25
Safety Statements
45-36-26
HazardClass
6.1(b)
Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XY5850700
CHEMICAL NAME :
1,2,4-Triazine-3,5-diamine, 6-(2,3-dichlorophenyl)-
CAS REGISTRY NUMBER :
84057-84-1
LAST UPDATED :
199706
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C9-H7-Cl2-N5
MOLECULAR WEIGHT :
256.11

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
19 mg/kg
TOXIC EFFECTS :
Behavioral - muscle contraction or spasticity Sense Organs and Special Senses (Eye) - effect, not otherwise specified Cardiac - EKG changes not diagnostic of specified effects
REFERENCE :
LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 342,1552,1993
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
2 mg/kg/30H-I
TOXIC EFFECTS :
Gastrointestinal - nausea or vomiting Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis)
REFERENCE :
PEDIAU Pediatrics. (American Academy of Pediatrics, P.O. Box 1034, Evanston, IL 60204) V.1- 1948- Volume(issue)/page/year: 98,294,1996
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
205 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
EPILAK Epilepsia (New York). (Raven Press, 1185 Ave. of the Americas, New York, NY 10036) Ser.1-3: 1909-55; Ser.4: V.1- 1959- Volume(issue)/page/year: 25,655,1984
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
245 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
EPILAK Epilepsia (New York). (Raven Press, 1185 Ave. of the Americas, New York, NY 10036) Ser.1-3: 1909-55; Ser.4: V.1- 1959- Volume(issue)/page/year: 25,655,1984
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.
MSDS

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

Precursor and Product
Computational chemical data
  • Molecular Weight:256.09g/mol
  • Molecular Formula:C9H7Cl2N5
  • Compound Is Canonicalized:True
  • Exact Mass:255.008
  • Monoisotopic Mass:255.008
  • Complexity:242
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:90.7A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBzgAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAIYAAAADAqBHiAxsJZIEACi AyZiZACShC8hFaAdmmAgVpiIaKLBmxGUoABwiAJIyCcQgIAOAAAAIAABAAQAAABAAAIACAAAAAAA AA==
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