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Home> Hot Product Listed 5   > 5α-Androstane-3β,12β,17β-triol
3035-94-7 structure

5α-Androstane-3β,12β,17β-triol

Iupac Name:4-[(4-bromophenyl)hydrazinylidene]cyclohexa-2,5-dien-1-one
CAS No.:3035-94-7
Molecular Weight:277.11666
Molecular Formula:C22H30N4O5S (isomer)
Names and Identifiers
Synonyms

5alpha-androstane-3beta,12beta,17beta-triol androstane-3,12,17-triol, (3.beta.,5.alpha.,12.beta.,17.beta.)- GVDLDJIIHOTSDS-VKGOPUFUSA-N

Inchi
InChI=1/C12H9BrN2O/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(16)8-6-11/h1-8,14H
Canonical Smiles
C1=CC(=O)C=CC1=NNC2=CC=C(C=C2)Br
Properties
Melting Point
159.0 to 163.0 °C
Refractive Index
1.634
Flash Point
162.1°C
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

Response

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.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:277.11666g/mol
  • Molecular Formula:C22H30N4O5S
  • Exact Mass:275.989826
  • Monoisotopic Mass:275.989826
  • Complexity:334
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:41.5
  • 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
 
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