기본 정보
- CAS
5935-65-9- 표준 SMILES
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12- InChIKey
HTBAVMIGXROYPQ-ZWNOBZJWSA-N- 분자식
- C14H14N2O5S2
- 평균 분자량
- 354.4 g/mol
- 단동위원소 질량
- 354.0344139
개요
RN given refers to (6R-trans)-isomer; structure
이름 및 식별자
- 우선 이름
- Deacetylcephalothin
- IUPAC
- (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- 영어명
- (6R-trans)-3-(hydroxymethyl)-8-oxo-7-(2-thienylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- 분자식
- C14H14N2O5S2
- 분자량
- 354.4
이름 및 동의어
5935-65-9DesacetylcephalothindeacetylcephalothinL2J68R6FTPRefChem:132111227-690-8(6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(6R-trans)-3-(hydroxymethyl)-8-oxo-7-(2-thienylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidCefalonium Impurity BCefalotin EP Impurity BDeacetylcephalothin (>90%)
이름 더 보기
Deacetyl CefalotinCefalotin Impurity BDes-acetyl CephalothinCefalonium EP Impurity BCephalothin EP Impurity BCefalotin sodium impurity BCefalonium Impurity B (Cefalotin Impurity B)
(6R-trans)-3-(Hydroxymethyl)-8-oxo-7-(2-thienylacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acidEINECS 227-690-8SCHEMBL9436419DTXSID70974769AKOS030255159(6R,7R)-3-(Hydroxymethyl)-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-(hydroxymethyl)-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-, (6R,7R)-DB-290060
물성
구조 계산 물성
- XLogP
- -0.3
- 극성 표면적
- 160 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 580
물리화학적 성질
- 녹는점
- 132 °C · >132°C (dec.)
- 저장 조건
- -20 °C · -20°C Freezer
- 용해도
- 디옥산(아주 약간 용해됨, 가열, 초음파 처리), DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 색상
- 흰색에서 옅은 갈색까지
화학 및 산업
응용 분야
용도Deacetylcephalothin (Cefalotin EP Impurity B) is an intermediate and the free acid analogue of Deacetylcephalothin Sodium Salt (D198210), which is an impurity in the synthesis of Cefalonium (C236800) and an analog of Cephalothin (C261150) a first-generation cephalosporin antibiotic used as a long-acting intramammary cerate for infusion of dairy cows.
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