Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Organic Intermediate
4-[(3beta,5beta,14beta,17beta)-3-(acetyloxy)-14-hydroxyandrostan-17-yl]-1,3-thiazol-2-aminium chloride structure
4-[(3beta,5beta,14beta,17beta)-3-(acetyloxy)-14-hydroxyandrostan-17-yl]-1,3-thiazol-2-aminium chloride structure

4-[(3beta,5beta,14beta,17beta)-3-(acetyloxy)-14-hydroxyandrostan-17-yl]-1,3-thiazol-2-aminium chloride

Iupac Name:(6E)-2-tert-butyl-6-[(4-chloro-2-nitrophenyl)hydrazinylidene]-4-
methylcyclohexa-2,4-dien-1-one
CAS No.:22617-04-5
Molecular Weight:347.79612
1. Names and Identifiers
1.1 Name
4-[(3beta,5beta,14beta,17beta)-3-(acetyloxy)-14-hydroxyandrostan-17-yl]-1,3-thiazol-2-aminium chloride
1.2 Synonyms

5-beta-Androstan-3,14-beta-diol, 17-beta-(2-aminothiazol-4-yl)-, 3-acetate, hydrochloride 73744-58-8

1.3 CAS No.
22617-04-5
1.4 CID
89771
1.5 Molecular Formula
C13H11ClN2O3S2 (isomer)
1.6 Inchi
InChI=1S/C17H18ClN3O3/c1-10-7-12(17(2,3)4)16(22)14(8-10)20-19-13-6-5-11(18)9-15(13)21(23)24/h5-9,22H,1-4H3
1.7 InChkey
VCXHQNDCECCAOQ-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC(=C(C(=C1)N=NC2=C(C=C(C=C2)Cl)[N+](=O)[O-])O)C(C)(C)C
1.9 Isomers Smiles
CC1=CC(=C(C(=C1)N=NC2=C(C=C(C=C2)Cl)[N+](=O)[O-])O)C(C)(C)C
2. Properties
3.1 Density
1.584
3.2 Boiling Point
524.2°C at 760 mmHg
3.3 Vapour
0mmHg at 25°C
3.4 Refractive Index
1.597
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:347.79612g/mol
  • Molecular Formula:C13H11ClN2O3S2
  • Compound Is Canonicalized:True
  • XLogP3-AA:5.8
  • Exact Mass:347.1036691
  • Monoisotopic Mass:347.1036691
  • Complexity:475
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:90.8
  • Heavy Atom Count:24
  • 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
5. Recommended Suppliers
Global1SuppliersView all >>
  • Tel:+86-(10)-6493-1655
6-Tert-Butyl-4-Methyl-2-((4-Chloro-2-Nitrophenyl)a...
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2010/11/13
Inquire