(S)-α,N-ジメチルベンゼンメタンアミン

(S)-(-)-N,alpha-Dimethylbenzylamine

HCID 2060073

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 19131-99-8
標準SMILES: CN[C@@H](C)c1ccccc1
InChIKey: RCSSHZGQHHEHPZ-QMMMGPOBSA-N
分子式: C9H13N
平均分子量: 135.21 g/mol
単同位体質量: 135.10479942

概要

(S)-(-)-N,alpha-Dimethylbenzylamine is an aralkylamine.

名称と識別子

優先名称: (S)-(-)-N,alpha-Dimethylbenzylamine
IUPAC: (1S)-N-methyl-1-phenylethanamine
現地名: (S)-α,N-ジメチルベンゼンメタンアミン
英語名: (S)-(-)-N,alpha-dimethylbenzylamine
分子式: C9H13N
分子量: 135.21

名称と別名

(S)-(-)-N,alpha-DimethylbenzylamineRefChem:407712606-240-819131-99-8(S)-(-)-N-Methyl-1-phenylethylamine(S)-N-Methyl-1-phenylethanamine(1S)-N-methyl-1-phenylethanamine(S)-N,alpha-dimethylbenzylamine(S)-N-Methyl-1- phenylethylamineMFCD00067113N-Methyl-1-phenylethylamine, (S)-4MU17YEN7Y

名称をさらに表示

メチル[(S)-1-フェニルエチル]アミン(S)-N,α-ジメチルベンゼンメタンアミンメチル[(S)-α-メチルベンジル]アミン(S)-α,N-ジメチルベンゼンメタンアミン(1S)-N-メチル-1-フェニルエタンアミン(S)-N-メチル-1-フェニルエタンアミン[(S)-1-(メチルアミノ)エチル]ベンゼン[S,(-)]-N,α-ジメチルベンゼンメタンアミン(αS)-N,α-ジメチルベンゼンメタンアミン(S)-N-メチル-1-フェニルエチルアミン(S)-(-)-N-メチル-1-フェニルエチルアミン(Ｓ)-(-)-Ｎα-ジメチルベンジルアミン(S)-N-methyl-1-phenylethan-1-amineN-Methyl-1-phenylethanamine(S)-N,α-Dimethylbenzylamine(S)-N-methyl-phenylethyl-amine(S)-(-)-N,A-DIMETHYLBENZYLAMINE(s)-(-)-n,α-dimethylbenzylamine(S)-(-0-N,α-DIMETHYLBENZYLAMINEN-Methyl-(S)-α-phenylethylamine

CHEMBL1907958n-methyl-(s)-1-phenylethylamine(1S)-N-methyl-1-phenyl-ethanamineN-Methyl-N-((1S)-1-phenylethyl)aminemethyl[(1S)-1-phenylethyl]amineN-methyl-N-[(1S)-1-phenylethyl]amine(s)-n-methyl-1-phenylethylamine(S)-(-)-N,|A-Dimethylbenzylamine

データベース識別子

CAS: 19131-99-8
PubChem CID: 2060073
DTXSID: DTXSID40366137
ChEMBL: CHEMBL1907958
ChEBI: CHEBI:230020
UNII: 4MU17YEN7Y
EC Number: 606-240-8
Nikkaji: J57.032J

物性

構造計算による物性

XLogP: 1.7
極性表面積: 12 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 10
形式電荷: 0
複雑度: 84.7

物理化学的性質

融点: 116 °C · 116°C (estimate)
比旋光度: -72 o · -72o (C=2 IN CHLOROFORM)
沸点: 74 · 74-76 °C11 mm Hg(lit.)
比重(密度): 0.928 g/mL · 0.928 g/mL at 20 °C(lit.)
屈折率: 20 · n20/D 1.512(lit.)
闪点: 143 °F · 143 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: clear liquid
酸解離定数(Pka): 9.77 · 9.77±0.10(Predicted)
色: Colorless to Almost colorless
BRN: 1446867 · 1446867
InChI: 1S/C9H13N/c1-8(10-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-/m0/s1
InChIKey: RCSSHZGQHHEHPZ-QMMMGPOBSA-N
SMILES: CN[C@@H](C)c1ccccc1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 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 CategoriesAcute Tox. 4 (100%)

安全データ

F: 10-23
wgk: 3
ridadr: UN 2619 8/PG 2
hs_code: 29214990
risk_code: 20/21/22-34
消防法: 危-4-2-III
hazard_code: C
safety_code: 26-36-45
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1B
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 2 件

使用Used to make asymmetric organometallic catalysts (e.g., for conjugate additions to enones).

一般的な説明(S)-(-)-N,a-Dimethylbenzylamine may be used along with benzaldehyde in the Mannich-type aminoalkylation of 2-naphthol to form 1-((S)-phenyl(((1′S)-1′-phenylethyl)methylamino)methyl)-2-naphthol. This optically active tertiary aminonaphthol can catalyze the enantioselective alkenylation of various aldehyde to generate chiral (E)- allyl alcohols.