4-(([(ベンジルオキシ)カルボニル]アミノ)メチル)安息香酸

4-((((Benzyloxy)carbonyl)amino)methyl)benzoic acid

HCID 1479997CAS 58933-52-1

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(NCc1ccc(C(=O)O)cc1)OCc1ccccc1
InChIKey: QWHYEFZPTSTTSR-UHFFFAOYSA-N
分子式: C16H15NO4
平均分子量: 285.29 g/mol
単同位体質量: 285.10010796

名称と識別子

優先名称: 4-((((Benzyloxy)carbonyl)amino)methyl)benzoic acid
IUPAC: 4-(phenylmethoxycarbonylaminomethyl)benzoic acid
現地名: 4-(([(ベンジルオキシ)カルボニル]アミノ)メチル)安息香酸
英語名: 4-(BENZYLOXYCARBONYLAMINO-METHYL)-BENZOIC ACID
分子式: C16H15NO4
分子量: 285.29

名称と別名

58933-52-14-({[(benzyloxy)carbonyl]amino}methyl)benzoic acid4-((((Benzyloxy)carbonyl)amino)methyl)benzoic acid4-(([(BENZYLOXY)CARBONYL]AMINO)METHYL)BENZOIC ACIDDTXSID30363175RefChem:286208DTXCID70314222975-955-84-(phenylmethoxycarbonylaminomethyl)benzoic AcidMFCD020944104-(Benzyloxycarbonylamino-methyl)-benzoic acid4-(benzyloxycarbonylaminomethyl)benzoic acid

名称をさらに表示

4-(([(ベンジルオキシ)カルボニル]アミノ)メチル)安息香酸Z-HN-CH2-PH(4)-COOHPaclitaxel Impurity 70Z-4-Aminomethylbenzoic acid4-[(Cbz-amino)methyl]benzoic Acid4-((Benzyl carbamoyl)methyl)benzoic acidN-CARBOBENZOXY-4-AMINOMETHYLBENZOIC ACID

MLS000736027Benzoic acid, 4-[[[(phenylmethoxy)carbonyl]amino]methyl]-N-Cbz-4-(aminomethyl)benzoic acid4-{[(phenylmethoxy)carbonylamino]methyl}benzoic acid10P-661S4-({[(benzyloxy)carbonyl]amino}methyl)benzenecarboxylic acidSMR000338577Z-(4)Ambz-OH

データベース識別子

CAS: 58933-52-1
PubChem CID: 1479997
DTXSID: DTXSID30363175
ChEMBL: CHEMBL1419321
EC Number: 975-955-8

物性

構造計算による物性

XLogP: 2.5
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: 6
重原子数: 21
形式電荷: 0
複雑度: 344

物理化学的性質

沸点: 517 · 517.0±50.0 °C(Predicted)
比重(密度): 1.271 · 1.271±0.06 g/cm3(Predicted)
貯蔵温度: Store at room temperature
酸解離定数(Pka): 4.25 · 4.25±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.