1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate

HCID 111208CAS 6404-31-5

기본 정보

표준 SMILES: O=C(O)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: JXGVXCZADZNAMJ-LLVKDONJSA-N
분자식: C13H15NO4
평균 분자량: 249.26 g/mol
단동위원소 질량: 249.10010796

이름 및 식별자

우선 이름: 1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
IUPAC: (2R)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
영어명: N-Benzyloxycarbonyl-D-proline
분자식: C13H15NO4
분자량: 249.26

이름 및 동의어

6404-31-5N-(Benzyloxycarbonyl)-D-proline1-Benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylateDTXSID60214085EINECS 229-021-5RefChem:429703DTXCID60136576229-021-5Z-D-Pro-OHN-Benzyloxycarbonyl-D-prolineZ-D-PROLINE(R)-N-BENZYLOXYCARBONYLPROLINE

이름 더 보기

(R)-1-(benzyloxycarbonyl)pyrrolidine-2-carboxylic acidD-Z-PROZ-D-ProCbz-D-ProZ-D-Pro-0HPROLINA-Z-DCBZ-D-PRO-OH

N-Carbobenzoxy-D-prolineN-Cbz-D-proline(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid1-[(benzyloxy)carbonyl]-d-prolineMFCD00063228(2R)-1-[(benzyloxy)carbonyl]pyrrolidine-2-carboxylic acid((Benzyloxy)carbonyl)-D-prolineCBZ-D-PROLINE

데이터베이스 식별자

CAS: 6404-31-5
PubChem CID: 111208
DTXSID: DTXSID60214085
ChEMBL: CHEMBL5306625
UNII: HC73QAB2ZF
EC Number: 229-021-5
Nikkaji: J207.010C

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 18
형식 전하: 0
복잡도: 312

물리화학적 성질

녹는점: 76 · 76-78 °C(lit.)
끓는 점: 432.3 · 432.3±45.0 °C(Predicted)
밀도: 1.309 · 1.309±0.06 g/cm3(Predicted)
굴절률: 40 ° · 40 ° (C=2, EtOH)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 에탄올(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 결정성 분말 또는 분말
산도 계수 (pKa): 3.99 · 3.99±0.20(Predicted)
색상: 하얀색
BRN: 485188 · 485188
InChI: InChI=1S/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16)/t11-/m1/s1
InChIKey: JXGVXCZADZNAMJ-LLVKDONJSA-N
SMILES: N1(C(OCC2=CC=CC=C2)=O)CCC[C@@H]1C(O)=O

화학적 성질

White crystalline powder or powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 12.5% (1 of 8) of reports.

Warning

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 8 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.