3-(((Tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid

HCID 4420316CAS 334932-13-7

기본 정보

표준 SMILES: CC(C)(C)OC(=O)NC1CCCC(C(=O)O)C1
InChIKey: JSGHMGKJNZTKGF-UHFFFAOYSA-N
분자식: C12H21NO4
평균 분자량: 243.3 g/mol

이름 및 식별자

우선 이름: 3-(((Tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid
IUPAC: 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
영어명: Boc-(+/-)-cis-3-aminocyclohexane-1-carboxylic acid
분자식: C12H21NO4
분자량: 243.3

이름 및 동의어

3-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid3-(((Tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylic acidRefChem:488057682-000-6334932-13-73-((tert-Butoxycarbonyl)amino)cyclohexanecarboxylic acid3-(Boc-amino)cyclohexanecarboxylic acidMFCD034532523-(tert-butoxycarbonylamino)cyclohexanecarboxylic acid3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic Acid3-((TERT-BUTOXYCARBONYL)AMINO)CYCLOHEXANE-1-CARBOXYLIC ACIDcis-3-(Boc-amino)cyclohexanecarboxylic acid

이름 더 보기

BOC-CIS-1,3-AMINOCYCLOHEXANE CARBOXYLIC ACID3-(Boc-amino)cyclohexanecarboxylic acid 97%3-(Boc-aMino)cyclohexanecarboxylic acid, 98+%N-BOC-cis-3-Aminocyclohexane-1-carboxylic acidBoc-(+/-)-cis-3-aminocyclohexane-1-carboxylic acidCIS-3-TERT-BUTOXYCARBONYLAMINOCYCLOHEXANECARBOXYLIC ACID

BOC-CIS-3-AMINOCYCLOHEXANE CARBOXYLIC ACID3-[(tert-butoxycarbonyl)amino]cyclohexanecarboxylic acidcis-3-(tert-Butoxycarbonylamino)cyclohexanecarboxylic AcidBOC-1,3-CIS-ACHC-OHCyclohexanecarboxylic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-(1R,3S)-3-Boc-Amino-cyclohexanecarboxylic acidSCHEMBL1536096(1R,3S)-rel-3-((tert-Butoxycarbonyl)amino)cyclohexanecarboxylic acid

데이터베이스 식별자

CAS: 334932-13-7
PubChem CID: 4420316
DTXSID: DTXSID40955121
ChEMBL: CHEMBL3934587
EC Number: 682-000-6

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 295

물리화학적 성질

끓는 점: 396.7 · 396.7±31.0 °C(Predicted)
밀도: 1.12 · 1.12±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 4.77 · 4.77±0.13(Predicted)
수용성: 물에 약간 용해됩니다(25°C에서 2.1g/L).

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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.