3-(ジメチルアミノ)-1-フェニル-1-プロパノール

3-(Dimethylamino)-1-phenylpropan-1-ol

HCID 110665CAS 36296-95-4

部分構造検索類似構造を探す

基本情報

標準SMILES: CN(C)CCC(O)c1ccccc1
InChIKey: VELGOYBSKBKQFF-UHFFFAOYSA-N
分子式: C11H17NO
平均分子量: 179.26 g/mol
単同位体質量: 179.13101416

名称と識別子

優先名称: 3-(Dimethylamino)-1-phenylpropan-1-ol
IUPAC: 3-(dimethylamino)-1-phenylpropan-1-ol
現地名: 3-(ジメチルアミノ)-1-フェニル-1-プロパノール
英語名: 3-dimethylamino-1-phenyl-propan-1-ol
分子式: C11H17NO
分子量: 179.26

名称と別名

3-(dimethylamino)-1-phenylpropan-1-olDTXSID30970883RefChem:495019DTXCID50896359611-283-05554-64-33-Dimethylamino-1-phenyl-propan-1-olN,N-Dimethyl-3-phenyl-3-hydroxypropylamine3-Dimethylamino-1-phenyl-1-propanolMFCD000911353-(DIMETHYLAMINO)-1-PHENYL-1-PROPANOLN,N-dimethyl-3-phenyl-3-hydroxy-propanamine

名称をさらに表示

α-[2-(ジメチルアミノ)エチル]ベンゼンメタノール3-(ジメチルアミノ)-1-フェニル-1-プロパノール1-フェニル-3-(ジメチルアミノ)-1-プロパノール3-(ジメチルアミノ)-1-フェニルプロパン-1-オール1-Phenyl-3-(dimethylamino)-1-propanolα-[2-(Dimethylamino)ethyl]benzenemethanolN,N-Dimethyl-3-hydroxy-3-phenylpropylamine3-Hydroxy-n,n-dimethyl-3-phenyl propylamineBenzeneMethanol, a-[2-(diMethylaMino)ethyl]-Benzenemethanol, α-[2-(dimethylamino)ethyl]-

Atomoxetine Impurity 203-dimethylamino-1-phenylpropan-1-ol3-(Dimethylamino)-1-phenyl-propan-1-olUSAF EL-801-Propanol, 3-dimethylamino-1-phenyl-36296-95-4Oprea1_048909Oprea1_362931

データベース識別子

CAS: 36296-95-4、5554-64-3
PubChem CID: 110665
DTXSID: DTXSID30970883
ChEMBL: CHEMBL120990
EC Number: 611-283-0、803-405-8
Nikkaji: J50.974D

物性

構造計算による物性

XLogP: 1.5
極性表面積: 23.5 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: 4
重原子数: 13
形式電荷: 0
複雑度: 130

実験および物理化学的性質

Solubility13.3 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 47 · 47-48℃
沸点: 128 · 128-130℃ (3 Torr)
比重(密度): 1.011 · 1.011±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 14.21 · 14.21±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

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

危険有害性情報

Hazard Classes and Categories · 2 件

Acute Tox. 4 (100%)

Skin Irrit. 2 (100%)

安全データ

hs_code: 2921490090

化学と産業

応用分野 · 1 件

使用3-Dimethylamino-1-phenyl-1-propanol is a useful synthetic intermediate. It can be used to prepare phenoxyphenyl diamine-based histamine H3 antagonists with serotonin reuptake inhibitor activities. It is also used to synthesize indolyl aryl propanamines as dual acting norepinephrine and serotonin reuptake inhibitors.