4-(((Benzyloxy)(hydroxy)methylidene)amino)cyclohexane-1-carboxylic acid

HCID 285247CAS 220851-34-3

基本情報

標準SMILES: O=C(NC1CCC(C(=O)O)CC1)OCc1ccccc1
InChIKey: ZVMICQYOGWAOSU-UHFFFAOYSA-N
分子式: C15H19NO4
平均分子量: 277.31 g/mol
単同位体質量: 277.13140809

名称と識別子

優先名称: 4-(((Benzyloxy)(hydroxy)methylidene)amino)cyclohexane-1-carboxylic acid
IUPAC: 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
英語名: Z-1,4-cis-achc-OH
分子式: C15H19NO4
分子量: 277.32

名称と別名

67299-52-9DTXSID309865604-(((Benzyloxy)(hydroxy)methylidene)amino)cyclohexane-1-carboxylic acid4-{[(Benzyloxy)(hydroxy)methylidene]amino}cyclohexane-1-carboxylic acidRefChem:1069618DTXCID40141374334771-04-5trans-4-(Carbobenzoxyamino)cyclohexanecarboxylic Acid220851-34-3Z-1,4-CIS-ACHC-OHtrans-4-(((Benzyloxy)carbonyl)amino)cyclohexanecarboxylic acidZ-Trans-4-aminocyclohexanecarboxylic acid

名称をさらに表示

Z-CIS-4-AMINOCYCLOHEXANECARBOXYLIC ACIDlithium 2-amino-1,3-benzothiazole-6-sulfonateCIS-4-(CARBOBENZOXYAMINO)CYCLOHEXANECARBOXYLIC ACIDCIS-4-BENZYLOXYCARBONYLAMINOCYCLOHEXANECARBOXYLIC ACIDCIS-1-(BENZYLOXYCARBONYL-AMINO)-CYCLOHEXYL-4-CARBOXYLIC ACID(1s,4s)-4-(benzyloxycarbonylaMino)cyclohexanecarboxylic acidcis-4-(((Benzyloxy)carbonyl)amino)cyclohexane-1-carboxylic acidcis-4-[[(Phenylmethoxy)carbonyl]amino]cyclohexanecarboxylic acidCyclohexanecarboxylic acid, 4-[[(phenylmethoxy)carbonyl]amino]-, cis-

cis-4-(((Benzyloxy)carbonyl)amino)cyclohexanecarboxylic acidtrans-4-(Cbz-amino)cyclohexanecarboxylic Acid4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acidMFCD01550737MFCD01880738trans-4-(benzyloxycarbonylamino)cyclohexanecarboxylic acid4-(benzyloxycarbonylamino)cyclohexanecarboxylic acid(1R,4R)-4-{[(BENZYLOXY)CARBONYL]AMINO}CYCLOHEXANE-1-CARBOXYLIC ACID

データベース識別子

CAS: 220851-34-3、67299-52-9
PubChem CID: 285247
DTXSID: DTXSID30986560
ChEMBL: CHEMBL1544766、CHEMBL1586657、CHEMBL1905999
EC Number: 879-723-6
Nikkaji: J2.646.096D

物性

構造計算による物性

XLogP: 2.2
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: 5
重原子数: 20
形式電荷: 0
複雑度: 331

物理化学的性質

沸点: 484.7 · 484.7±44.0 °C(Predicted)
比重(密度): 1.22 · 1.22±0.1 g/cm3(Predicted)
酸解離定数(Pka): 4.88 · 4.88±0.25(Predicted)
水溶解度: 水に溶ける。

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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.