7-페닐아세트아미드-3-클로로메틸-3-세펨-4-카본사p-메톡시벤질에스테르

(4-Methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-((2-phenylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate

HCID 10874591CAS 104146-10-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc(COC(=O)C2=C(CCl)CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1
InChIKey: KFCMZNUGNLCSJQ-NFBKMPQASA-N
분자식: C24H23ClN2O5S
평균 분자량: 487 g/mol
단동위원소 질량: 486.10162052

이름 및 식별자

우선 이름: (4-Methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-((2-phenylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate
IUPAC: (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
현지명: 7-페닐아세트아미드-3-클로로메틸-3-세펨-4-카본사p-메톡시벤질에스테르
영어명: GCLE
분자식: C24H23ClN2O5S
분자량: 486.97

이름 및 동의어

104146-10-3GCLET517UKN60D(4-Methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate(4-Methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-((2-phenylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylateRefChem:10504354-Methoxybenzyl 3-chloromethyl-7-(2-phenylacetamido)-3-cephem-4-carboxylate(6R,7R)-4-Methoxybenzyl 3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateMFCD001912537-Phenylacetamido-3-chloromethyl-3-cephem-4-carboxylic acid-p-methoxybenzyl ester(4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate4-Methoxybenzyl (6R,7R)-3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

이름 더 보기

7-페닐아세트아미드-3-클로로메틸-3-세펨-4-카본사p-메톡시벤질에스테르7-PHENYLACETAMINO-3-CHLOROMETHYL-3-CEPHEM4-CARBOXYLIC ACID P-METHOXYBENZYL ESTERCephalosporin Impurity 4GCLE:INTERMEDIATE FOR CEPHALOSPORIN7-Phenglacetamido-3-chloromethyl Cephalosp5-Thia-1-azabicyclo(4,2,0)oct-2-ene-2-carboxylic acid, 3-4-Methoxybenzyl (6R,7R)-3-(chloromethyl)-8-oxo-7-(2-phenylac7-Phenglacetamido-3-chloromethyl-3-cephem-4-carboxylic acid p-(4-methoxyphenyl)methylester,(6r-trans)-7-((phenylacetyl)amino)

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-(chloromethyl)-8-oxo-7-[(phenylacetyl)amino]-,(4-methoxyphenyl)methyl ester, (6R,7R)-(4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateUNII-T517UKN60D(6S)-4-Methoxybenzyl 3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate7-Phenylacetamido-3-chloromethylcephem-4-carbonic acid p-methoxybenzyl ester5-Thia-1-azabicyclo(4,2,0)oct-2-ene-2-carboxylic acid, 3-(chloromethyl)-8-oxo-7-((phenylacetyl)amino)-, (4-methoxyphenyl)methyl ester, (6R-trans)-Cefditoren Pivoxil Impurity 61CHEMBL385813

데이터베이스 식별자

CAS: 104146-10-3
PubChem CID: 10874591
DTXSID: DTXSID101009945
ChEMBL: CHEMBL385813
UNII: T517UKN60D
EC Number: 403-040-0、600-526-6
Nikkaji: J261.921K

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 110 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 9
무거운 원자 수: 33
형식 전하: 0
복잡도: 777

물리화학적 성질

녹는점: 153 · 153-155°C
끓는 점: 756.6 · 756.6±60.0 °C(Predicted)
밀도: 1.41 · 1.41±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Inert atmosphere,Store in freezer, under -20°C
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열, 초음파 처리)
물리적 상태: 고체
산도 계수 (pKa): 13.61 · 13.61±0.60(Predicted)
색상: 흰색에서 황백색까지
InChIKey: KFCMZNUGNLCSJQ-NFBKMPQASA-N
SMILES: N12[C@@]([H])([C@H](NC(CC3=CC=CC=C3)=O)C1=O)SCC(CCl)=C2C(OCC1=CC=C(OC)C=C1)=O

화학적 성질

White Solid

안전 및 규제

유해성 정보

Regulatory InformationREACH registered substance: 4-methoxybenzyl 3-chloromethyl-5-oxo-6-phenylacetamido-(2H)5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (EC: 403-040-0)