3-(BOC-アミノ)シクロヘキサンカルボン酸

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

HCID 4420316

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 334932-13-7
標準SMILES: CC(C)(C)OC(=O)NC1CCCC(C(=O)O)C1
InChIKey: JSGHMGKJNZTKGF-UHFFFAOYSA-N
分子式: C12H21NO4
平均分子量: 243.3 g/mol

名称と識別子

優先名称: 3-(((Tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid
IUPAC: 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
現地名: 3-(BOC-アミノ)シクロヘキサンカルボン酸
英語名: Boc-(+/-)-cis-3-aminocyclohexane-1-carboxylic acid
分子式: C12H21NO4
分子量: 243.3

名称と別名

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

名称をさらに表示

3-(BOC-アミノ)シクロヘキサンカルボン酸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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.7
極性表面積: 75.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 17
形式電荷: 0
複雑度: 295

物理化学的性質

沸点: 396.7 · 396.7±31.0 °C(Predicted)
比重(密度): 1.12 · 1.12±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 4.77 · 4.77±0.13(Predicted)
水溶解度: 水にわずかに溶けます (25°C で 2.1 g/L)。

安全と法規制

GHS分類

GHS Classification · 4 件

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.