7-Aminodeacetoxycephalosporanic acid

HCID 33498

Notes Reactions

Completing data — usually done within a minute

Substructure search Find similar structures

Basic information

CAS: 22252-43-3
Standard SMILES: CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChIKey: NVIAYEIXYQCDAN-CLZZGJSISA-N
Molecular formula: C8H10N2O3S
Average molar mass: 214.24 g/mol
Monoisotopic mass: 214.04121336

Names & identifiers

Preferred name: 7-Aminodeacetoxycephalosporanic acid
IUPAC: (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Names & synonyms

22252-43-37-aminodesacetoxycephalosporanic acid7-ADCA7-aminodeacetoxycephalosporanic acid7-amino-3-methyl-3-cephem-4-carboxylic acidANM3MSM8TNDTXSID40576873-methyl-7-aminoceph-3-em-4-carboxylic acid7beta-amino-3-methylceph-3-em-4-carboxylic acidDTXCID50314763-methyl-7-amino-Delta3-cephem-4-carboxylic acidRefChem:105793

Show more names

7-desacetoxyaminocephalosporanic acid244-870-1(6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidCephalexin Impurity B7beta-aminodeacetoxycephalosporanic acid7beta-amino-3-methyl-3-cephem-4-carboxylic acid7-amino-3-methylceph-3-em-4-carboxylic acid3-methyl-7beta-aminoceph-3-em-4-carboxylic acid

Database identifiers

CAS: 22252-43-3、26395-99-3、70287-30-8
PubChem CID: 33498
DTXSID: DTXSID4057687
ChEMBL: CHEMBL3182744
ChEBI: CHEBI:64984
UNII: ANM3MSM8TN
EC Number: 244-870-1、274-535-5
Nikkaji: J94.619B

Properties

Computed structural propertiesFilling in

XLogP: -3.1
Topological polar surface area: 109 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 352

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 8.6% (5 of 58) of reports.

Danger

H317 (87.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H334 (87.9%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]

P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 58 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 5 of 58 reports by companies.；There are 4 notifications provided by 53 of 58 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.