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Home> Encyclopedia > Hot Product Listed 5   > 5a-Pregnan-20-one,3a-amino-, hydrochloride (6CI,7CI,8CI)
105-34-0 structure

5a-Pregnan-20-one,3a-amino-, hydrochloride (6CI,7CI,8CI)

Iupac Name:methyl 2-cyanoacetate
CAS No.:105-34-0
Molecular Weight:99.088
Molecular Formula:C6H8N2O3S (isomer)
Names and Identifiers
Synonyms

(3alpha,5alpha)-3-aminopregnan-20-one--hydrogen chloride (1/1) 1-[(3r,5s,8r,9s,10s,13s,14s,17s)-3-amino-10,13-dimethyl-2,3 DTXSID10714080 funtumine hydrochloridyl nsc32143 nsc-32143

Inchi
InChI=1/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3
InChkey
ANGDWNBGPBMQHW-UHFFFAOYSA-N
Canonical Smiles
COC(=O)CC#N
Properties
Density
1.022
Melting Point
-13℃
Vapour
0.219mmHg at 25°C
Refractive Index
1.417-1.419
HS Code
29269095
Safety and Handling
Safety Statements
S24/25
HazardClass
6.1(b)
PackingGroup
III
Transport
3276
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:99.088g/mol
  • Molecular Formula:C6H8N2O3S
  • XLogP3-AA:_0.5
  • Exact Mass:99.032028
  • Monoisotopic Mass:99.032028
  • Complexity:110
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:50.1
  • Heavy Atom Count:7
  • 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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