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Home> Encyclopedia > Hot Product Listed 7   > 7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
26395-99-3 structure

7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Iupac Name:7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CAS No.:26395-99-3
EINECS(EC#): 247-654-5
Molecular Weight:214.24200
Molecular Formula:C8H10N2O3S (isomer)
Names and Identifiers
Synonyms

(6R,7R)-7-aminodeacetoxycephalosporanic acid (6R,7R)-7-aminodesacetoxycephalosporanic acid 3-deacetyloxy-7-aminocephalosporanic acid 7-ADCA 7-amino-3-deacetoxycephalosporanic acid 7-Amino-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid 7-Aminodesacetoxycephalosporanic acid UNII-ANM3MSM8TN

Inchi
InChI=1S/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)
InChkey
NVIAYEIXYQCDAN-UHFFFAOYSA-N
Canonical Smiles
CC1=C(N2C(C(C2=O)N)SC1)C(=O)O
Isomers Smiles
CC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O
Properties
Density
1.59g/cm3
Boiling Point
517.6ºC at 760mmHg
Vapour
4.18E-12mmHg at 25°C
Refractive Index
1.697
Flash Point
266.8ºC
HS Code
2934999090
Safety and Handling
Hazard Codes
Xn
Risk Statements
R42/43
Safety Statements
S36
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

Computational chemical data
  • Molecular Weight:214.24200g/mol
  • Molecular Formula:C8H10N2O3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:_3.1
  • Exact Mass:214.041
  • Monoisotopic Mass:214.041
  • Complexity:353
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:109A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzMABAAAAAAAAAAAAAAABYAAAAAAAgAAAAAAAQAAAAAAAAHgQQCAAADCjFwASCCANAAgiI AgXQWAAAAABAABAACIGIAEACRAggACAUEAAAFgCwEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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