7-아미노-3-메틸-3-세펨-4-카르복실산

7-Aminodeacetoxycephalosporanic acid

기본 정보

CAS: 22252-43-3
표준 SMILES: CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChIKey: NVIAYEIXYQCDAN-CLZZGJSISA-N
분자식: C8H10N2O3S
평균 분자량: 214.24 g/mol
단동위원소 질량: 214.04121336

개요

7beta-aminodeacetoxycephalosporanic acid is a cephem monocarboxylic acid derivative having a structure based on cephalosporanic acid, deacetoxylated and carrying a 7beta-amino group. It is a cephalosporin and a monocarboxylic acid. It is functionally related to a cephalosporanic acid.

이름 및 식별자

우선 이름: 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
현지명: 7-아미노-3-메틸-3-세펨-4-카르복실산
영어명: 7-Amino-3-methyl-3-cephem-4-carboxylic acid
분자식: C8H10N2O3S
분자량: 214.24

이름 및 동의어

22252-43-37-aminodesacetoxycephalosporanic acid7-aminodeacetoxycephalosporanic acid7-ADCA7-amino-3-methyl-3-cephem-4-carboxylic acid3-methyl-7-aminoceph-3-em-4-carboxylic acidANM3MSM8TNDTXSID40576877beta-amino-3-methylceph-3-em-4-carboxylic acidDTXCID50314763-methyl-7-amino-Delta3-cephem-4-carboxylic acid7-desacetoxyaminocephalosporanic acid

이름 더 보기

7-아미노-3-메틸-3-세펨-4-카르복실산7-ACTADCA7-Amino-3-desacetoxy cephalosporanic acidPENKBSCA235-Phenyl-27-ACA-7-ADCA4-dienoic acid5-Phenylpenta-2

RefChem:105793244-870-1(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

물성

구조 계산 물성

XLogP: -3.1
극성 표면적: 109 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 352

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

녹는점: 234 °C · 234°C (dec.)
끓는 점: 517.6 · 517.6±50.0 °C(Predicted)
밀도: 1.59 · 1.59±0.1 g/cm3(Predicted)
증기압: 0 Pa · 0Pa at 20℃
굴절률: 104 ° · 104 ° (C=1, 1mol/L HCl)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 3.04 · 3.04±0.50(Predicted)
물리적 상태: 가루
색상: White to Orange to Green
수용성: 1 M · 물(일부), 1M 수산화암모늄(50mg/ml) 및 DMSO(약간 용해됨)에 용해됩니다.
BRN: 5273616 · 5273616
안정성: 안정적인. 강한 산화제와 호환되지 않습니다.
InChI: InChI=1S/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/t4-,7-/m1/s1
InChIKey: NVIAYEIXYQCDAN-CLZZGJSISA-N
SMILES: N12[C@@]([H])([C@H](N)C1=O)SCC(C)=C2C(O)=O

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

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]

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.

유해성 정보

Regulatory InformationREACH registered substance: (6R-trans)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (EC: 244-870-1)

Hazard Classes and CategoriesSkin Sens. 1A (87.9%)

안전 데이터

wgk: 3
HS 번호: 2941901010
risk_code: 42/43-36/37/38-20/21/22
hazard_code: Xn
safety_code: 36-26
기존화학 물질: KE-01276
Hazard Classifications: Aquatic Chronic 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도A metabolite of Cephalexin (C256800).

상·하류 제품 정보

하류 제품

Methyl 7-amino-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylate

추가 설명

정의ChEBI: A cephem monocarboxylic acid derivative having a structure based on cephalosporanic acid, deacetoxylated and carrying a 7beta-amino group.

화합물 노트

불러오는 중…

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 22252-43-3
표준 SMILES: CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChIKey: NVIAYEIXYQCDAN-CLZZGJSISA-N
분자식: C8H10N2O3S
평균 분자량: 214.24 g/mol
단동위원소 질량: 214.04121336

개요