CAS 58016-87-8 (6R-trans)-7-Amino-8-oxo-3-[(1H-tetrazol-5-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid (HCID 178787922)

기본 정보

CAS: 58016-87-8
표준 SMILES: N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnn[nH]3)CS[C@H]12
InChIKey: LRGZZONZUPMKGF-CLZZGJSISA-N
분자식: C9H10N6O3S2
평균 분자량: 314.3 g/mol

이름 및 식별자

우선 이름: (6R-trans)-7-Amino-8-oxo-3-[(1H-tetrazol-5-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
IUPAC: (6R,7R)-7-amino-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
영어명: (6R-trans)-7-AMino-8-oxo-3-[(1H-tetrazol-5-ylthio)Methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
분자식: C9H10N6O3S2
분자량: 314.35

이름 및 동의어

58016-87-8(6R-trans)-7-Amino-8-oxo-3-[(1H-tetrazol-5-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid(6R,7R)-7-amino-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidBP Cefoperazone Sodium Impurity D; Cefoperazone EP Impurity DCefoperazone Impurity N1(6R-trans)-7-Amino-8-oxo-3-[(1H-tetrazol-5-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbDB-290061Cefoperazone Impurity 4(Cefoperazone EP Impurity D)3-[(tetrazol-5-ylthio)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo-[4.2.0]oct-2-ene-2-carboxylic acid7-amino-3-[[(tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-8-oxo-3-[(1H-tetrazol-5-ylthio)methyl]-, (6R-trans)- (9CI)

데이터베이스 식별자

CAS: 58016-87-8

물성

구조 계산 물성

XLogP: -3.7
극성 표면적: 189 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 9
회전 가능 결합 수: 4
무거운 원자 수: 20
형식 전하: 0
복잡도: 486

물리화학적 성질

녹는점: 119 °C · >119°C (dec.)
끓는 점: 730.531 · 730.531±70.00 °C(Press: 760.00 Torr)(predicted)
밀도: 1.892 · 1.892±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
저장 조건: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
용해도: 수용성 염기 (약간 용해됨), DMSO (약간 용해됨)
산도 계수 (pKa): 2.546 · 2.546±0.50(predicted)
물리적 상태: 고체
색상: 연한 노란색에서 밝은 갈색까지
안정성: 흡습성

화학 및 산업

응용 분야

용도(6R-trans)-7-Amino-8-oxo-3-[(1H-tetrazol-5-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid is an impurity of Cefoperazone (C242900). Cefoperazone impurity D.

공급사7 곳

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