7-(2-Cyanoacetamido)Cephalosporanic Acid

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Properties Simple | Detailed

Formula C13H13N3O6S
IUPAC Name (6r,7r)-3-(acetoxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 339.324 g·mol−1
Heat of Formation -759.1 ± 16.7 kJ·mol−1
Dipole Moment 6.73 ± 1.08 D
Volume 366.49 Å 3
Surface Area 327.5 Å 2
HOMO Energy -9.41 ± 0.55 eV
LUMO Energy -0.97 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-3-(acetoxymethyl)-7-[(2-cyano-1-oxoethyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetoxymethyl)-7-[(2-cyanoacetyl)amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetoxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetyloxymethyl)-7-(2-cyanoethanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-[(acetyloxy)methyl]-7-[(cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-acetoxymethyl-7-(2-cyanacetamido)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure
  • 7-(2-cyanacetamido)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carboxylat acetat (ester)
  • 7-cyanacetylamino-cephalosporansaeure
  • cefacetrile
CAS Number(s)
  • 10206-21-0
InChIKey RRYMAQUWDLIUPV-BXKDBHETSA-N
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