기본 정보
- CAS
143059-69-2- 표준 SMILES
N[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1- InChIKey
QYIYFLOTGYLRGG-SGYQERQLNA-N- 분자식
- C15H14ClN3O4S
- 평균 분자량
- 367.8 g/mol
- 단동위원소 질량
- 367.0393548
이름 및 식별자
- 우선 이름
- Cefaclor EP Impurity C
- IUPAC
- (6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- 영어명
- cefaclor iMpurity C
- 분자식
- C15H14ClN3O4S
- 분자량
- 367.81
이름 및 동의어
Cefaclor EP Impurity CCefaclor Impurity C143059-69-2(7S)-Cefaclor HydrateSJW3RN4Z2TSCHEMBL49912(6R,7R)-7-((S)-2-amino-2-phenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid[6R-[6alpha,7beta(S*)]]-7-[(Aminophenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid; [6R-[6alpha,7beta(S*)]]-(9CI)-7-[(Aminophenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Hydrate;5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(aminophenylacetyl)amino]-3-chloro-8-oxo-, [6R-[6alpha,7beta(S*)]]-Cefaclor (2S)-IsomerCefaclor Impurity C (EP)
이름 더 보기
Cefaclor EP Impurity C HCl5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(aminophenylacetyl)amino]-3-chloro-8-oxo-, [6R-[6α,7β(S*)]]- (9CI)(6R,7R)-7-((S)-2-Amino-2-phenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (Cefaclor Impurity)Cefaclor impurity 2/Cefaclor EP Impurity C/(6R,7R)-7-((S)-2-amino-2-phenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
물성
구조 계산 물성
- XLogP
- -1.8
- 극성 표면적
- 138 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 606
물리화학적 성질
- 끓는 점
- 713.4 · 713.4±60.0 °C(Predicted)
- 밀도
- 1.62 · 1.62±0.1 g/cm3(Predicted)
- 용해도
- DMSO (약간 용해됨), 물 (약간 용해됨,초음파처리)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 1.95 · 1.95±0.50(Predicted)
- 색상
- 옅은 노랑
- InChI
- InChI=1/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10+,14+/s3
- InChIKey
- QYIYFLOTGYLRGG-SGYQERQLNA-N
- SMILES
- O=C1[C@@H](NC(=O)[C@H](C2C=CC=CC=2)N)[C@@]2([H])SCC(Cl)=C(C(=O)O)N12 |&1:2,6,14,r|
화학 및 산업
공급사38 곳
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