4-メトキシ-N-メチルベンジルアミン

1-(4-methoxyphenyl)-N-methylmethanamine

HCID 485407CAS 702-24-9

部分構造検索類似構造を探す

基本情報

標準SMILES: CNCc1ccc(OC)cc1
InChIKey: AIJFPNKGGAPZFJ-UHFFFAOYSA-N
分子式: C9H13NO
平均分子量: 151.21 g/mol
単同位体質量: 151.09971404

名称と識別子

優先名称: 1-(4-methoxyphenyl)-N-methylmethanamine
IUPAC: 1-(4-methoxyphenyl)-N-methylmethanamine
現地名: 4-メトキシ-N-メチルベンジルアミン
英語名: N-(4-Methoxybenzyl)-N-methylamine
分子式: C9H13NO
分子量: 151.21

名称と別名

N-Methyl-4-methoxybenzylamine1-(4-methoxyphenyl)-N-methylmethanamineRefChem:425778662-855-1702-24-94-Methoxy-N-methylbenzylamineN-(4-Methoxybenzyl)-N-methylamineBenzenemethanamine, 4-methoxy-N-methyl-MFCD04115407[(4-methoxyphenyl)methyl](methyl)amine1-(4-methoxyphenyl)-N-methyl-methanamine4-methoxy-N-methylbenzenemethanamine

名称をさらに表示

4-メトキシ-N-メチルベンジルアミン4‐メトキシ‐N‐メチルベンジルアミンN-(4-メトキシベンジル)-N-メチルアミンN-メチル-4-メトキシベンジルアミンN-メチル-4-メトキシベンゼンメタンアミンメチル(4-メトキシベンジル)アミン[(4-メトキシフェニル)メチル](メチル)アミン)-N-MethyLAKOS BC-0897JACS-702-24-9N-(4-Methoxybenzyl)-4-(Methoxybenzyl)-N-methylamine

2-Naphthyl phosphate calcium salt hydrate(4-Methoxy-benzyl)-methyl-amineN-Methyl-p-methoxybenzylamine(4-methoxyphenyl)-N-methylmethanamineSCHEMBL9831methyl-4-methoxybenzyl amine4-methoxy-N-methylbenzyl amineN-(4-Methoxybenzyl)methylamine

データベース識別子

CAS: 702-24-9
PubChem CID: 485407
DTXSID: DTXSID80220466
ChEMBL: CHEMBL1178119
EC Number: 662-855-1
Nikkaji: J971.867B

物性

構造計算による物性

XLogP: 1.4
極性表面積: 21.3 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: 3
重原子数: 11
形式電荷: 0
複雑度: 97.7

物理化学的性質

融点: 238 °C · 238 °C
沸点: 88 °C · 88 °C
比重(密度): 1.008 g/mL · 1.008 g/mL at 25 °C
屈折率: 20 · n20/D1.529
闪点: 109 ℃ · 109℃
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 油
酸解離定数(Pka): 10.14 · 10.14±0.10(Predicted)
色: クリアベージュ
InChI: InChI=1S/C9H13NO/c1-10-7-8-3-5-9(11-2)6-4-8/h3-6,10H,7H2,1-2H3
InChIKey: AIJFPNKGGAPZFJ-UHFFFAOYSA-N
SMILES: C1(CNC)=CC=C(OC)C=C1
CAS データベース: 702 · 702-24-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationStatus: Cease Manufacture Update: 04-10-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18136

Hazard Classes and CategoriesAcute Tox. 4 (93.2%)

安全データ

wgk: 1
ridadr: UN 2735 8/PG III
hs_code: 2921490090
risk_code: 36/37/38-34-22
消防法: 危-4-3-III
hazard_code: C,Xn
safety_code: 26-36/37/39
hazard_class: 8
packing_group: III

化学と産業

応用分野 · 1 件

使用N-(4-Methoxybenzyl)-N-methylamine is used in the synthetic preparation of many types of compounds, including the synthesis of trifluoromethyl-sulfonimidamides from sulfinamides as well as the preparation of piperazinylquinazoline amine compounds as toll-like receptor 9 signaling antagonists for treatment of immune disorders.