Chemical identity

7-(2-Bromoacetamido)cephalosporanic Acid

CAS 26973-80-8 · C12H13BrN2O6S

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-09727
PubChem CID12962225
Name7-(2-Bromoacetamido)cephalosporanic Acid
CAS RN26973-80-8
Molecular formulaC12H13BrN2O6S
Molecular weight393.22 g/mol
IUPAC name(6R,7R)-3-(acetoxymethyl)-7-(2-bromoacetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
InChIKeyVDMWZOLTJWUSJT-LDYMZIIASA-N

02Structure identifiers

2D structurePubChem CID 12962225
2D structure: 7-(2-Bromoacetamido)cephalosporanic Acid, CAS 26973-80-8
Structure of 7-(2-Bromoacetamido)cephalosporanic Acid (CAS 26973-80-8). LazyChem record. Source identity: PubChem CID 12962225. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC12H13BrN2O6S
InChIKeyVDMWZOLTJWUSJT-LDYMZIIASA-N
Ring count2
Defined stereocentres2
Unassigned stereocentres0
SMILESCC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CBr)SC1)C(=O)O
InChIInChI=1S/C12H13BrN2O6S/c1-5(16)21-3-6-4-22-11-8(14-7(17)2-13)10(18)15(11)9(6)12(19)20/h8,11H,2-4H2,1H3,(H,14,17)(H,19,20)/t8-,11-/m1/s1

03Stereochemistry

The published structure contains 2 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres22D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

2 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESCAS 26973-80-8 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 26973-80-8 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Cefathiamidine

View API and impurity family

Other names

  • Cefathiamidine Impurity 1
  • (6R-trans)-3-[(Acetyloxy)methyl]-7-[(bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
  • 7-Bromoacetylaminocephalosporanic acid
  • (6R,7R)-3-(Acetyloxymethyl)-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • Cefathiamidine Impurity C
  • (6R,7R)-3-[(Acetyloxy)methyl]-7-(2-bromoacetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources