1-{[(Benzyloxy)carbonyl]amino}cyclopropane-1-carboxylic acid

HCID 3589012

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 84677-06-5
표준 SMILES: O=C(NC1(C(=O)O)CC1)OCc1ccccc1
InChIKey: KHINKCGJKZSHAJ-UHFFFAOYSA-N
분자식: C12H13NO4
평균 분자량: 235.24 g/mol
단동위원소 질량: 235.0844579

이름 및 식별자

우선 이름: 1-{[(Benzyloxy)carbonyl]amino}cyclopropane-1-carboxylic acid
IUPAC: 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid
영어명: 1-(Cbz-amino)cyclopropanecarboxylic acid
분자식: C12H13NO4
분자량: 235.24

이름 및 동의어

1-{[(benzyloxy)carbonyl]amino}cyclopropane-1-carboxylic acidDTXSID503939341-(((Benzyloxy)carbonyl)amino)cyclopropane-1-carboxylic acidRefChem:436898DTXCID00344794635-918-684677-06-51-(Benzyloxycarbonylamino)cyclopropyl-1-carboxylic acid1-(Cbz-amino)cyclopropanecarboxylic acidZ-1-Aminocyclopropane-1-carboxylic acid1-(((BENZYLOXY)CARBONYL)AMINO)CYCLOPROPANECARBOXYLIC ACIDMFCD00083285

이름 더 보기

Z-AC3C-OH1-(Z-amino)cycLN-Cbz-1-aMinocyclopropanecarboxylic acidCBZ-1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID1-(N-CBZ-AMINO)CYCLO-PROPANECARBOXYLIC ACID

1-(Benzyloxycarbonyl-amino)-cyclopropyl-1-carboxylic acid1-(Z-amino)cyclopropanecarboxylic acid1-(benzyloxycarbonylamino)cyclopropanecarboxylic acid1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acidZ-ACPC-OH1-{[(benzyloxy)carbonyl]amino}cyclopropanecarboxylic acidCbz-Acpc-OHCyclopropanecarboxylic acid, 1-[[(phenylmethoxy)carbonyl]amino]-

데이터베이스 식별자

CAS: 84677-06-5
PubChem CID: 3589012
DTXSID: DTXSID50393934
EC Number: 635-918-6

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 17
형식 전하: 0
복잡도: 306

물리화학적 성질

녹는점: 157 to · 157.0 to 161.0 °C
끓는 점: 449 · 449.0±34.0 °C(Predicted)
밀도: 1.33 · 1.33±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Sealed in dry,Store in freezer, under -20°C
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 4.02 · 4.02±0.20(Predicted)
색상: 흰색에서 거의 흰색
InChI: 1S/C12H13NO4/c14-10(15)12(6-7-12)13-11(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,16)(H,14,15)
InChIKey: KHINKCGJKZSHAJ-UHFFFAOYSA-N
SMILES: OC(=O)C1(CC1)NC(=O)OCc2ccccc2

화학적 성질

White powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.