기본 정보
- CAS
56193-21-6- 표준 SMILES
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2S(=O)C1- InChIKey
GAMHLNJQISGSQF-RGDUGRAGSA-N- 분자식
- C16H17N3O5S
- 평균 분자량
- 363.4 g/mol
- 단동위원소 질량
- 363.08889182
이름 및 식별자
- 우선 이름
- Cephalexin Sulfoxide
- IUPAC
- (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- 영어명
- Cephalexin Sulfoxide
- 분자식
- C16H17N3O5S
- 분자량
- 363.39
이름 및 동의어
Cephalexin Sulfoxide56193-21-6Cephalexin Impurity 7(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(6R,7R)-7-((R)-2-amino-2-phenylacetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5-oxide5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(aminophenylacetyl)amino]-3-methyl-8-oxo-, 5-oxide, [6R-[6a,7ss(R*)]]- (9CI)Cephalexin Oxide Impurity 1Cephalexin Oxide Impurity 22PW88J9QK5FC19895AS-87432(6R,7R)-7-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3-methyl-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
이름 더 보기
Cefalexin SulfoxideCefradine Impurity 2Cefalexin Impurity 11Cefalexin Oxide ImpurityImp. J:Cephalexin SulfoxideCephalexin Oxidation ImpurityOxidative impurities of CephalexinCephalexin Sulfoxide Trifluoroacetic Acid SaltCephalexin Oxidation Impurity 1(Cephalexin Impurity J (Cephalexin Sulfoxide)
[6R-[6a,7b(R*)]]-7-[(Aminophenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5-oxide5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(aminophenylacetyl)amino]-3-methyl-8-oxo-, 5-oxide, [6R-[6alpha,7beta(R*)]]-
물성
구조 계산 물성
- XLogP
- -3.6
- 극성 표면적
- 149 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 671
물리화학적 성질
- 녹는점
- 179 °C · >179°C (dec.)
- 끓는 점
- 830.979 · 830.979±65.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.597 · 1.597±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 저장 조건
- -20 °C · -20°C Freezer, Under inert atmosphere
- 용해도
- DMSO및메탄올에 용해됨
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 2.909 · 2.909±0.40(predicted)
- 색상
- 회백색
- 안정성
- 솔루션이 불안정함
- InChI
- InChI=1/C16H17N3O5S/c1-8-7-25(24)15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-,25/s3
- InChIKey
- GAMHLNJQISGSQF-KFAWQCHLNA-N
- SMILES
- CC1CS(=O)[C@]2([H])[C@@H](C(=O)N2C=1C(=O)O)NC(=O)[C@@H](C1=CC=CC=C1)N |&1:5,7,18,r|
화학 및 산업
응용 분야
용도Cephalexin sulfoxide is a derivative of Cephalexin, a Cephalosporin derivative with bactericidal activity.
공급사42 곳
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