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idx-899 structure
idx-899 structure

idx-899

Iupac Name:(2R)-2-(diaminomethylideneamino)-3-sulfanylpropanoic acid
CAS No.:40454-21-5
Molecular Weight:163.195
1. Names and Identifiers
1.1 Name
idx-899
1.2 Synonyms

CHEMBL2104968 D02SPX D09906 fosdevirine fosdevirine (usan/inn) fosdevirine [usan:inn] gsk 2248761 gsk 2248761a gsk2248761 gsk-2248761 gsk2248761a idx 899 idx-12899 idx899 unii-z4i0c281bj z4i0c281bj

1.3 CAS No.
40454-21-5
1.4 CID
38477
1.5 Molecular Formula
C12H14CLNO3 (isomer)
1.6 Inchi
InChI=1S/C4H9N3O2S/c5-4(6)7-2(1-10)3(8)9/h2,10H,1H2,(H,8,9)(H4,5,6,7)/t2-/m0/s1
1.7 InChkey
XWRZKLKALVJDDS-REOHCLBHSA-N
1.8 Canonical Smiles
C(C(C(=O)O)N=C(N)N)S
1.9 Isomers Smiles
C([C@@H](C(=O)O)N=C(N)N)S
2. Properties
3.1 Refractive Index
1.673
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:163.195g/mol
  • Molecular Formula:C12H14CLNO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.2
  • Exact Mass:163.04154771
  • Monoisotopic Mass:163.04154771
  • Complexity:155
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:103
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1