Methyl 3-(3-(aminomethyl)phenyl)propanoate hydrochloride

HCID 22282736CAS 223490-68-4

基本情報

標準SMILES: COC(=O)CCc1cccc(CN)c1.Cl
InChIKey: LSPIMZFTGDAXDX-UHFFFAOYSA-N
分子式: C11H16ClNO2
平均分子量: 229.7 g/mol
単同位体質量: 229.0869564

名称と識別子

優先名称: Methyl 3-(3-(aminomethyl)phenyl)propanoate hydrochloride
IUPAC: methyl 3-[3-(aminomethyl)phenyl]propanoate;hydrochloride
英語名: methyl 3-(3-aminomethylphenyl)propanoate(HCl)
分子式: C11H16ClNO2
分子量: 229.7

名称と別名

223490-68-4methyl 3-[3-(aminomethyl)phenyl]propanoate hydrochloridemethyl 3-(3-(aminomethyl)phenyl)propanoate hydrochlorideRefChem:814816851-870-0methyl 3-(3-aminomethylphenyl)propionate hydrochlorideMFCD17015027methyl 3-[3-(aminomethyl)phenyl]propanoate;hydrochlorideMETHYL 3-(3-AMINOMETHYLPHENYL)PROPANOATE(HCL)methyl 3-[3-(aminomethyl)phenyl]propionate hydrochlorideSCHEMBL5043212LSPIMZFTGDAXDX-UHFFFAOYSA-N

名称をさらに表示

AKOS038557754SY464376CS-0257759G25625EN300-6766689Z36888484963-(3-aminomethyl--phenyl)-propionic acid methyl ester hydrochloride salt3-(3-aminomethyl-phenyl)-propionic acid methy ester hydrochloride salt

データベース識別子

CAS: 223490-68-4
PubChem CID: 22282736
EC Number: 851-870-0

物性

構造計算による物性

極性表面積: 52.3 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 5
重原子数: 15
形式電荷: 0
複雑度: 182

物理化学的性質

外見: solid
InChI: 1S/C11H15NO2.ClH/c1-14-11(13)6-5-9-3-2-4-10(7-9)8-12;/h2-4,7H,5-6,8,12H2,1H3;1H
InChIKey: LSPIMZFTGDAXDX-UHFFFAOYSA-N
SMILES: NCC1=CC=CC(CCC(OC)=O)=C1.Cl

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (50%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.