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Cuprate(6-), .mu.-2,2-(1-methyl-1,2-ethanediyl)bisimino(6-fluoro-1,3,5-triazine-4,2-diyl)imino(2-hydroxy-5-sulfo-3,1-phenylene)azo(phenylmethylene)azobis4-sulfobenzoate(10-)di-, sodium structure
Cuprate(6-), .mu.-2,2-(1-methyl-1,2-ethanediyl)bisimino(6-fluoro-1,3,5-triazine-4,2-diyl)imino(2-hydroxy-5-sulfo-3,1-phenylene)azo(phenylmethylene)azobis4-sulfobenzoate(10-)di-, sodium structure

Cuprate(6-), .mu.-2,2-(1-methyl-1,2-ethanediyl)bisimino(6-fluoro-1,3,5-triazine-4,2-diyl)imino(2-hydroxy-5-sulfo-3,1-phenylene)azo(phenylmethylene)azobis4-sulfobenzoate(10-)di-, sodium

Iupac Name:pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CAS No.:154361-50-9
Molecular Weight:359.35
1. Names and Identifiers
1.1 Name
Cuprate(6-), .mu.-2,2-(1-methyl-1,2-ethanediyl)bisimino(6-fluoro-1,3,5-triazine-4,2-diyl)imino(2-hydroxy-5-sulfo-3,1-phenylene)azo(phenylmethylene)azobis4-sulfobenzoate(10-)di-, sodium
1.2 CAS No.
1.3 CID
1.5 Molecular Formula
C26H24N2O2S2 (isomer)
1.6 Inchi
1.7 InChkey
1.8 Canonical Smiles
1.9 Isomers Smiles
2. Properties
2.1 Melting Point
2.2 Boiling Point
266.1±33.0 °C(Predicted)
2.3 Vapour
0mmHg at 25°C
2.4 Refractive Index
2.5 Appearance
Clear liquid
2.6 Color/Form
Water-white mobile liquid
2.7 Solubility
2.8 Spectral Properties
Index of refraction: 1.4996 at 20 deg C/D
IR: 15599 (Sadtler Research Laboratories IR Grating Collection)
1H NMR: 6840 (Sadtler Research Laboratories Spectral Collection)
RAMAN: 619 (Sadtler Research Laboratories Spectral Collection)
13C NMR: 12 (Johnson and Jankowski, Carbon-13 NMR Spectra, John Wiley and Sons, New York)
MASS: 19239 (NIST/EPA/MSDC Mass Spectral Database, 1990 version)
2.9 StorageTemp
3. Safety and Handling
3.1 Risk Statements
3.2 Safety Statements
3.3 Cleanup Methods
Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent and remove to safe place.
3.4 DisposalMethods
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
3.5 DOT Emergency Guidelines
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Health: TOXIC; inhalation, ingestion, or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution.
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. When heated, vapors may form explosive mixtures with air: indoors, outdoors, and sewers explosion hazards. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form.
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate enclosed areas.
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible.
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Evacuation: ... Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions.
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Fire: Small fires: Dry chemical, CO2 or water spray. Large fires: Dry chemical, CO2, alcohol-resistant foam or water spray. Move containers from fire area if you can do it without risk. Dike fire control water for later disposal; do not scatter the material. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Do not get water inside containers. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire.
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. DO NOT GET WATER INSIDE CONTAINERS.
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Do not use mouth-to-mouth method if victim ingested or inhaled the substance; give artificial respiration with the aid of a pocket mask equipped with a one-way valve or other proper respiratory medical device. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. For minor skin contact, avoid spreading material on unaffected skin. Keep victim warm and quiet. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves.
3.6 Fire Fighting Procedures
Alcohol foam
To fight fire use alcohol foam, CO2, or dry chemical.
3.7 FirePotential
Above 74 deg C explosive vapor/air mixtures may be formed.
3.8 Octanol/Water Partition Coefficient
log Kow = -2.0 (est)
3.9 Other Preventative Measures
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
Do not eat, drink, or smoke during work.
/First aid/: Remove contaminated clothes, rinse skin with plenty of water or shower, refer for medical attention.
/If contacted with eyes/, first rinse with plenty of water for several minutes (remove contact lenses if easily possible), then take to a doctor.
SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.
SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants.
3.10 Protective Equipment and Clothing
Irritating to eyes, nose and skin.
3.11 Reactivities and Incompatibilities
Reacts with oxidants and metals.
3.12 Safety

Hazard Codes of 2-Mercaptoethanol (CAS NO.60-24-2):?T,N
Risk Statements:?20/22-34-51/53-36/37/38-23/24/25?
R20/22: Harmful by inhalation and if swallowed.?
R34: Causes burns.?
R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.?
R36/37/38: Irritating to eyes, respiratory system and skin.?
R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36/37/39-45-61-29-23-27?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.?
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S61: Avoid release to the environment. Refer to special instructions / safety data sheets.?
S29: Do not empty into drains.?
S23: Do not breathe vapour.?
S27: Take off immediately all contaminated clothing.
RIDADR: UN 2966 6.1/PG 2
WGK Germany: 3
RTECS: KL5600000
F: 3-10-13-23
HazardClass: 6.1
PackingGroup: II
HS Code: 29309070

3.13 Sensitive
Air Sensitive & Hygroscopic
3.14 Skin, Eye, and Respiratory Irritations
Irritating to eyes, nose and skin.
3.15 Specification

Clear colorless liquid
Safety Statements:26-36/37/39-45-61-29-23-27
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
61:Avoid release to the environment. Refer to special instructions safety data sheet
29:Do not empty into drains
23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
27:Take off immediately all contaminated clothing
3.16 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 skin 300uL/kg (0.3mL/kg) ? Journal of Industrial Hygiene and Toxicology. Vol. 26, Pg. 269, 1944.
mouse LC50 inhalation 13200mg/m3 (13200mg/m3) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 15(2), Pg. 56, 1971.
mouse LD50 intraperitoneal 200mg/kg (200mg/kg) ? National Technical Information Service. Vol. AD277-689,
mouse LD50 oral 190mg/kg (190mg/kg) BEHAVIORAL: EXCITEMENT


Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 15(2), Pg. 56, 1971.
mouse LD50 unreported 480mg/kg (480mg/kg) BEHAVIORAL: TREMOR


Journal of Pharmaceutical Sciences. Vol. 62, Pg. 237, 1973.
rabbit LD50 skin 150uL/kg (0.15mL/kg) ? Union Carbide Data Sheet. Vol. 3/23/1973,
rat LCLo inhalation 250ppm/8H (250ppm) ? Union Carbide Data Sheet. Vol. 3/23/1973,
rat LD50 oral 244mg/kg (244mg/kg) BEHAVIORAL: EXCITEMENT


Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 15(2), Pg. 56, 1971.


2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 2

Carcinogenicity, Category 1B

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Signal word


Hazard statement(s)

H341 Suspected of causing genetic defects

H350 May cause cancer

H360 May damage fertility or the unborn child

Precautionary statement(s)

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.


P308+P313 IF exposed or concerned: Get medical advice/ attention.


P405 Store locked up.


P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification


5. Computational chemical data
  • Molecular Weight:359.35g/mol
  • Molecular Formula:C26H24N2O2S2
  • Compound Is Canonicalized:True
  • Exact Mass:359.149
  • Monoisotopic Mass:359.149
  • Complexity:582
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:121A^2
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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