Chemical identity

p-Nitrobenzyl 7-amino-3-chloro-3-cephem-4-carboxylate

CAS 53994-83-5 · C14H12ClN3O5S

01Identity

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

Lazychem IDLC-09664
PubChem CID6452835
Namep-Nitrobenzyl 7-amino-3-chloro-3-cephem-4-carboxylate
CAS RN53994-83-5
Molecular formulaC14H12ClN3O5S
Molecular weight369.78 g/mol
IUPAC name(6R,7R)-4-nitrobenzyl 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
InChIKeyYLIOIMWNSIRKDG-ZWNOBZJWSA-N

02Structure identifiers

2D structurePubChem CID 6452835
Two-dimensional chemical structure of p-Nitrobenzyl 7-amino-3-chloro-3-cephem-4-carboxylate, CAS 53994-83-5
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon, has 2 defined stereocentres, contains at least one halogen atom, contains a nitro substructure. These statements are calculated from the published structure string.

Defined stereocentres2
Unassigned stereocentres0
Ring count3
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESC1C(=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])Cl
InChINot listed
Formula from structureC14H12ClN3O5S
Molecular weight from structure369.78 g/mol

03Stereochemistry

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

Defined centres2Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

1 record

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.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

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 / RCSNO EXACT MATCH FOUNDCAS 53994-83-5 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 53994-83-5 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Cefaclor

View API and impurity family

Other names

  • Cefaclor Impurity 21
  • p-Nitrobenzyl 7-amino-3-chloro-3-cephem-4-carboxylate
  • 53994-83-5
  • NTE6XA63YE
  • (4-nitrophenyl)methyl (6R,7R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6R,7R)-4-Nitrobenzyl 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • EINECS 258-910-0
  • UNII-NTE6XA63YE
  • 4-nitrobenzyl 7-amino-3-chloro-3-cephem-4-carboxylate
  • SCHEMBL9307423
  • DTXSID401112593
  • p-Nitrobenzyl (6R-trans)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate

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