(6R-trans)-7-Amino-8-oxo-3-(((1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio)methyl)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
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기본 정보
- CAS
58909-56-1- 표준 SMILES
Cn1[nH]c(=O)c(=O)nc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1- InChIKey
YTUNICCSPPTMJY-GPXNAGAYSA-N- 분자식
- C12H13N5O5S2
- 평균 분자량
- 371.4 g/mol
이름 및 식별자
- 우선 이름
- (6R-trans)-7-Amino-8-oxo-3-(((1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio)methyl)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
- IUPAC
- (6R,7R)-7-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- 영어명
- (6R-trans)-7-amino-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- 분자식
- C12H13N5O5S2
- 분자량
- 371.39
이름 및 동의어
(6R-trans)-7-Amino-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid(6R,7R)-7-Amino-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid(6R-trans)-7-Amino-8-oxo-3-(((1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio)methyl)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid(6R,7R)-7-Amino-8-oxo-3-(((1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio)methyl)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acidRefChem:40522958909-56-1Ceftriaxone Impurity E(6R,7R)-7-Amino-3-(((2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidV9ZSC4T2AGCeftriaxone Sodium EP Impurity E(6R,7R)-7-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
물성
구조 계산 물성보충 중
- XLogP
- -3.8
- 극성 표면적
- 196 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 721
물리화학적 성질
- 끓는 점
- 718 ℃[at · 718℃[at 101 325 Pa]
- 밀도
- 2.03 · 2.03±0.1 g/cm3(Predicted)
- 증기압
- 0 Pa · 0Pa at 25℃
- 산도 계수 (pKa)
- 2.49 · 2.49±0.50(Predicted)
- 수용성
- 200 mg/L · 200mg/L at 20℃
- LogP
- -3.5 at · -3.5 at 20℃
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 10-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/12018
Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)
안전 데이터
- 신호 어
- Danger
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H317
화학 및 산업
응용 분야
용도An intermediate in the synthesis of cephalosporin antibiotics, Ceftriaxone (C245000) and Cefixime (C242800).
관련 반응
1건
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