2,4-ジメトキシベンゼンメタンアミン

2,4-Dimethoxybenzylamine

HCID 597250CAS 20781-20-8

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc(CN)c(OC)c1
InChIKey: QOWBXWFYRXSBAS-UHFFFAOYSA-N
分子式: C9H13NO2
平均分子量: 167.2 g/mol
単同位体質量: 167.09462866

名称と識別子

優先名称: 2,4-Dimethoxybenzylamine
IUPAC: (2,4-dimethoxyphenyl)methanamine
現地名: 2,4-ジメトキシベンゼンメタンアミン
英語名: 2,4-Dimethoxybenzylamine
分子式: C9H13NO2
分子量: 167.21

名称と別名

2,4-Dimethoxybenzylamine20781-20-8DTXSID30174869RefChem:443699DTXCID6097360672-586-1(2,4-Dimethoxyphenyl)methanamineBenzenemethanamine, 2,4-dimethoxy-2,4-dimethoxybenzyl amine1-(2,4-dimethoxyphenyl)methanamineMFCD000523932,4-Dimethoxy benzylamine

名称をさらに表示

2,4-ジメトキシベンゼンメタンアミン2,4-ジメトキシベンジルアミン2,4‐ジメトキシベンジルアミン1-(2,4-ジメトキシフェニル)メタンアミンDMBNH22,4-DimethyloxybenzylamineAURORA KA-7637RARECHEM AL BW 0153RARECHEM AL BW 03482,4-Dimethoxybenzyla2,4-Dimethoxybenzylamin2, 4-dimethoxybenzoylamine

EN300-34182(2,4-dimethoxyphenyl)methylamine2, 4-Dimethoxybenzylamine2,4-Dimethoxybenzenemethanamine2,4dimethoxybenzylamine2,4-dimethoxylbenzylamine2,4-dimethyoxybenzylamine2,4-dimethoxy-benzylamine

データベース識別子

CAS: 20781-20-8
PubChem CID: 597250
DTXSID: DTXSID30174869
EC Number: 672-586-1
Nikkaji: J134.909K

物性

構造計算による物性

XLogP: 1.3
極性表面積: 44.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 130

物理化学的性質

沸点: 95 °C0.2 · 95 °C0.2 mm Hg(lit.)
比重(密度): 1.113 g/mL · 1.113 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.549(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: 液体
酸解離定数(Pka): 9.39 · 9.39±0.10(Predicted)
色: 無色透明～微黄色透明
InChI: InChI=1S/C9H13NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,6,10H2,1-2H3
InChIKey: QOWBXWFYRXSBAS-UHFFFAOYSA-N
SMILES: C1(CN)=CC=C(OC)C=C1OC
CAS データベース: 20781 · 20781-20-8(CAS DataBase Reference)

化学的性質

化学的特性Colorless to light yellow liqui

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Corr. 1B (100%)

安全データ

wgk: 3
rtecs: DP4430000
ridadr: UN 2735 8/PG 3
hs_code: 29222990
risk_code: 34
消防法: 危-4-3-III
hazard_code: C
safety_code: 26-27-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 2 件

使用2,4-Dimethoxybenzylamine is an amine nucleophile used to investigate the 1,4- reactivity of 5-bromo-2-indene-1-one. It may be used in the following studies: As an ammonia equivalent in the concise synthesis of a series of 2,4,5-trisubstituted oxazoles, via a tandem Ugi/Robinson-Gabriel reaction sequence.Total synthesis of (-)-muraymycin (MRY) D2 and its epimer, the antibacterial nucleoside natural product. Two-step synthesis of amide derivatives of uracil polyoxin C (UPOC) methyl ester using the Ugi reaction. Synthesis of N-hydroxythiourea.Synthesis of anti-HIV-1 agents.

一般的な説明2,4-Dimethoxybenzylamine can be preprepared by reduction (NaBH4 , BF3.OEt2, THF) of 2,4-dimethoxybenzonitrile.