4-Methoxynaphthalen-1-ylmethylamine

HCID 59139CAS 101931-31-1

基本情報

標準SMILES: COc1ccc(CN)c2ccccc12
InChIKey: IVBVTJRJXOWINB-UHFFFAOYSA-N
分子式: C12H13NO
平均分子量: 187.24 g/mol
単同位体質量: 187.09971404

名称と識別子

優先名称: 4-Methoxynaphthalen-1-ylmethylamine
IUPAC: (4-methoxynaphthalen-1-yl)methanamine
英語名: 4-METHOXYNAPHTHALEN-1-YLMETHYLAMINE
分子式: C12H13NO
分子量: 187.24

名称と別名

4-METHOXYNAPHTHALEN-1-YLMETHYLAMINERefChem:524786824-590-1101931-31-11-naphthalenemethanamine, 4-methoxy-(4-methoxynaphthalen-1-yl)methanamine4-methoxy-1-naphthalenemethylamine1-(4-METHOXYNAPHTHALEN-1-YL)METHANAMINE4-methoxy-1-naphthylmethylamine1-(aminomethyl)-4-methoxynaphthaleneCHEMBL216518SCHEMBL3971262

名称をさらに表示

RARECHEM AL BW 11084-methoxynaphthalenyl-1-methanamine

SCHEMBL5718595DTXSID80275638IVBVTJRJXOWINB-UHFFFAOYSA-N(4-methoxy-1-naphthyl)methanamine4-Methoxy-1-naphthalenemethanamineBEA93131MFCD06213084AKOS013400715

データベース識別子

CAS: 101931-31-1
PubChem CID: 59139
DTXSID: DTXSID80275638
ChEMBL: CHEMBL216518
EC Number: 824-590-1

物性

構造計算による物性

XLogP: 2
極性表面積: 35.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 183

物理化学的性質

沸点: 344.3 · 344.3±17.0 °C(Predicted)
比重(密度): 1.117 · 1.117±0.06 g/cm3(Predicted)
酸解離定数(Pka): 9.44 · 9.44±0.30(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)

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.