7-Aminodeacetoxycephalosporanic acid

HCID 33498CAS 22252-43-3

基本情報

標準SMILES: CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChIKey: NVIAYEIXYQCDAN-CLZZGJSISA-N
分子式: C8H10N2O3S
平均分子量: 214.24 g/mol
単同位体質量: 214.04121336

名称と識別子

優先名称: 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

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: -3.1
極性表面積: 109 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 352

安全と法規制

GHS分類

GHS Classification · 6 件

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.