메로페em용사이드체인

(2S,4S)-2-(dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine

HCID 10871907

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 96034-64-9
표준 SMILES: CN(C)C(=O)[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: VGLBNJWGUYQZHD-STQMWFEESA-N
분자식: C15H19N3O5S
평균 분자량: 353.4 g/mol
단동위원소 질량: 353.10454171

이름 및 식별자

우선 이름: (2S,4S)-2-(dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine
IUPAC: (4-nitrophenyl)methyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
현지명: 메로페em용사이드체인
영어명: Side chain for meropenem
분자식: C15H19N3O5S
분자량: 353.4

이름 및 동의어

(2S,4S)-2-(DIMETHYLAMINOCARBONYL)-4-MERCAPTO-1-(P-NITROBENZYLOXYCARBONYL)-1-PYRROLIDINE(4-Nitrophenyl)methyl (2S,4S)-2-((dimethylamino)carbonyl)-4-mercapto-1-pyrrolidinecarboxylate(4-Nitrophenyl)methyl (2S,4S)-2-[(dimethylamino)carbonyl]-4-mercapto-1-pyrrolidinecarboxylateRefChem:398992619-190-796034-64-9(2S,4S)-4-Nitrobenzyl 2-(Dimethylcarbamoyl)-4-Mercaptopyrrolidine-1-CarboxylateSide chain for meropenemMFCD08063348meropenem side chain(4-Nitrophenyl)methyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate(2S,4S)-2-(DIMETHYLAMINOCARBONYL)-4-MERCAPTO-1-(P-NITROBENZYLOXYCARBONYL)PYRROLIDINE

이름 더 보기

메로페em용사이드체인Side Chain of MeropeneMSide chain for Meropenem(2S-CIS)2S-CIS PNBMeropenem Powder2S-CIS(SIDE CHAIN)Meropenem Impurity 2Side chain for MeropMeropenem Sodium Salt

4-Nitrobenzyl (2S,4S)-2-(Dimethylcarbamoyl)-4-mercapto-1-pyrrolidinecarboxylate1-Pyrrolidinecarboxylic acid, 2-[(dimethylamino)carbonyl]-4-mercapto-,(4-nitrophenyl)methyl ester, (2S,4S)-(2S,4S)-1-(p-nitrobenzyloxycarbonyl)-2-dimethylcarbamoyl-4-mercaptopyrrolidine(2S,4S)-2-(Dimethylaminocarblnyl)-4-mercapto-1-(4'-nitrobenzyloxycarbonyl)-1-pyrrolidineLoratadine Impurity 2(4-nitrophenyl)methyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanyl-pyrrolidine-1-carboxylateSCHEMBL336792DTXSID20446628

데이터베이스 식별자

CAS: 96034-64-9
PubChem CID: 10871907
DTXSID: DTXSID20446628
EC Number: 619-190-7
Nikkaji: J985.572F

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 96.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 4
무거운 원자 수: 24
형식 전하: 0
복잡도: 488

물리화학적 성질

녹는점: 117 to · 117.0 to 121.0 °C
끓는 점: 555.8 · 555.8±50.0 °C(Predicted)
밀도: 1.36 · 1.36±0.1 g/cm3(Predicted)
인화점: 289.9 °C · 289.9 °C
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨), 물(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 9.94 · 9.94±0.40(Predicted)
색상: 연한 노란색에서 밝은 노란색까지
안정성: 흡습성
InChI: InChI=1S/C15H19N3O5S/c1-16(2)14(19)13-7-12(24)8-17(13)15(20)23-9-10-3-5-11(6-4-10)18(21)22/h3-6,12-13,24H,7-9H2,1-2H3/t12-,13-/m0/s1
InChIKey: VGLBNJWGUYQZHD-STQMWFEESA-N
SMILES: N1(C(OCC2=CC=C([N+]([O-])=O)C=C2)=O)C[C@@H](S)C[C@H]1C(N(C)C)=O

화학적 성질

White Crystalline Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.