chempirical

7-Aminodeacetoxycephalosporanic acid

C8H10N2O3SCAS 22252-43-3214.24 g/mol

Open in Covalent MOL file
OHONONH2S
AlkeneAmideCarboxylic acidLactamPrimary amineSulfide

Properties

Molecular formula
C8H10N2O3S
Molar mass
214.24 g/mol
Exact mass
214.0412 Da
Melting point
228–231 °C (decomposes)
logP
-0.41Crippen estimate
Polar surface area
83.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
22252-43-3
SMILES
CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChIKey
NVIAYEIXYQCDAN-CLZZGJSISA-N
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)/t4-,7-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

19 names · show all
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-methyl-8-oxo-, (6R,7R)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-methyl-8-oxo-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-methyl-8-oxo-, (6R-trans)-
  • (6R,7R)-7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • 7-Amino-3-methyl-3-cephem-4-carboxylic acid
  • 3-Methyl-7-amino-δ3-cephem-4-carboxylic acid
  • 7β-Amino-3-methylceph-3-em-4-carboxylic acid
  • 7-Amino-3-deacetoxycephalosporanic acid
  • 7-Amino-3-methyl-δ3-cephan-4-carboxylic acid
  • 7-Amino-3-methyl-3-cephen-4-carboxylic acid
  • 7-Aminodesacetoxycephalosporanic acid
  • 7-Aminodeacetoxycephalexanic acid
  • 7-β-Amino-3-methyl-3-cephem-4-carboxylic acid
  • Deacetoxycephalosporanic acid
  • 3-Methyl-7-aminoceph-3-em-4-carboxylic acid
  • 7-Amino-3-desacetoxycephalosporanic acid
  • 7-Amino-3-methyl-δ3-cephem-4-carboxylic acid
  • 7-ADCA
  • 7-Amino-3-methylcephalosporanic acid

Work with 7-Aminodeacetoxycephalosporanic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(6R,7R)-7-Amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid53994-69-767 % similar (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid15690-38-765 % similar (6R,7R)-7-Amino-8-oxo-3-(1-propen-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid120709-09-364 % similar (6R,7R)-7-Amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid24701-69-763 % similar 7-Aca957-68-663 % similar (6R,7R)-7-Amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid79349-82-962 % similar Cephalexin15686-71-254 % similar 7-Amino-3-cephem-4-carboxylic acid36923-17-853 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Acetylsulfanilamide121-61-9 Sulfacetamide144-80-9 Tosylurea1694-06-0 7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid26395-99-3 Ethyl 1,6-dihydro-2-(methylthio)-6-oxo-5-pyrimidinecarboxylate53554-29-3 Ethyl 2-(formylamino)-4-thiazoleacetate64987-05-9 Diazald80-11-5

Elsewhere

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