1-(1H-インドール-3-イル)-2-メチルプロパン-2-アミン

1-(1H-indol-3-yl)-2-methylpropan-2-amine

HCID 9353CAS 304-53-0

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(N)Cc1c[nH]c2ccccc12
InChIKey: WREHPEFXXFJIIJ-UHFFFAOYSA-N
分子式: C12H16N2
平均分子量: 188.27 g/mol
単同位体質量: 188.13134852

名称と識別子

優先名称: 1-(1H-indol-3-yl)-2-methylpropan-2-amine
IUPAC: 1-(1H-indol-3-yl)-2-methylpropan-2-amine
現地名: 1-(1H-インドール-3-イル)-2-メチルプロパン-2-アミン
英語名: 1-(Indol-3-yl)-2-methylpropan-2-amine
分子式: C12H16N2
分子量: 188.27

名称と別名

1-(1H-indol-3-yl)-2-methylpropan-2-amineRefChem:420065800-136-8304-53-0INDOLE, 3-(2-AMINO-2-METHYLPROPYL)-MFCD01719186a,a-Dimethyltryptaminealpha,alpha-DimethyltryptamineBRN 01278331H-Indole-3-ethanamine, alpha,alpha-dimethyl-Ro 3-1638ADiMT freebase

名称をさらに表示

1-(1H-インドール-3-イル)-2-メチルプロパン-2-アミンα,α-Dimethyltryptamine3-(2-amino-2-methylpropyl)-indol3-(2-Amino-2,2-dimethylethyl)indole1H-Indole-3-ethanamine, α,α-dimethyl-1-(Indol-3-yl)-2-methylpropan-2-amine

alpha,alpha-Dimethyl-1H-indole-3-ethanamine; 1-(1H-Indol-3-yl)-2-methylpropan-2-amine; 3-(2-Amino-2,2-dimethylethyl)indole; alpha,alpha-Dimethyl-3-indoleethanamine; Ro 3-16381H-Indole-3-ethanamine,a,a-dimethyl-5-22-10-00183 (Beilstein Handbook Reference)SCHEMBL4100216SCHEMBL9794857SCHEMBL30354035DTXSID10184481WREHPEFXXFJIIJ-UHFFFAOYSA-N

データベース識別子

CAS: 304-53-0
PubChem CID: 9353
DTXSID: DTXSID10184481
EC Number: 800-136-8

物性

構造計算による物性

XLogP: 2.2
極性表面積: 41.8 Å²
水素結合供与体数: 2
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 200

物理化学的性質

融点: 130 · 130-131℃
沸点: 349 · 349.0±17.0 °C(Predicted)
比重(密度): 1.098 · 1.098±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Storage temp. -20°C
溶解性: 3 · MeOH、CHCl3、DMSO
外見: 個体
酸解離定数(Pka): 17.52 · 17.52±0.30(Predicted)
色: オフホワイト

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Acute Tox. 4 (25%)；Skin Irrit. 2 (50%)；Eye Irrit. 2 (75%)；Acute Tox. 4 (25%)；STOT SE 3 (50%)

安全データ

hazard_class: IRRITANT

化学と産業

応用分野

使用α,α-Dimethyltryptamine is an intermediate in the synthesis of Bucindolol (B689430) which is a high-affinity, competitive beta blocker used in the treatment of congestive heart failure and hypertension.