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Home> Encyclopedia > Hot Product Listed R   > Rugulosin, (1S,1'S,2R,2'R,3S,3'S,9ar,9'ar)-
4076-36-2 structure

Rugulosin, (1S,1'S,2R,2'R,3S,3'S,9ar,9'ar)-

Iupac Name:5-methyl-2H-tetrazole
CAS No.:4076-36-2
Molecular Weight:84.08
Molecular Formula:C12H11N3O3 (isomer)
Names and Identifiers
Synonyms

5H,6H-6,13A,5A,14-(1,2,3,4)Butanetetraylcycloocta(1,2-B:5,6-B')dinaphthalene-5,8,13,16(14H)-tetrone, 1,7,9,15,17,20-hexahydroxy-3,11-dimethyl-, (5ar-(5ar*,6S*,13ar*,14S*,17R*,18S*,19S*,20R*))- Radicalisin Rugulosin - forM

Inchi
InChI=1S/C2H4N4/c1-2-3-5-6-4-2/h1H3,(H,3,4,5,6)
InChkey
XZGLNCKSNVGDNX-UHFFFAOYSA-N
Canonical Smiles
CC1=NNN=N1
Properties
Density
1.098
Melting Point
142-146 °C(lit.)
Refractive Index
1.533
Flash Point
235.2°C
HS Code
2933990090
Safety and Handling
Risk Statements
36/37/38
Safety Statements
26-36-24/25-22
Safety

Poison by intraperitoneal route. Questionable carcinogen with experimental tumorigenic data. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.

Toxicity
1.    

mmo-sat 10 µg/7H

    JEPTDQ    Journal of Environmental Pathology and Toxicology. 2 (2)(1978),313.
2.    

mrc-bcs 20 µg/disc

    CNREA8    Cancer Research. 36 (1976),445.
3.    

ipr-rat LD50:44 mg/kg

    JJEMAG    Japanese Journal of Experimental Medicine. 41 (1971),177.
4.    

ipr-mus LD50:55 mg/kg

    JJEMAG    Japanese Journal of Experimental Medicine. 41 (1971),177.
Transport
1325
Report

IARC Cancer Review: Group 3 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 40 ,1986,p. 99.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human No Adequate Data IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 40 ,1986,p. 99.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . EPA Genetic Toxicology Program.

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:84.08g/mol
  • Molecular Formula:C12H11N3O3
  • Compound Is Canonicalized:True
  • Exact Mass:84.044
  • Monoisotopic Mass:84.044
  • Complexity:44.8
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:54.5A^2
  • Heavy Atom Count:6
  • 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: AAADcYBDgAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAAYAAAAAACBAwADEAQCAAAi AAIgIAAAAAIAAAAUIAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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