(1H-インドール-4-イルメチル)アミン

(1H-indol-4-yl)methanamine

HCID 280302CAS 3468-18-6

部分構造検索類似構造を探す

基本情報

標準SMILES: NCc1cccc2[nH]ccc12
InChIKey: FFBWKPKOXRMLNP-UHFFFAOYSA-N
分子式: C9H10N2
平均分子量: 146.19 g/mol
単同位体質量: 146.08439833

名称と識別子

優先名称: (1H-indol-4-yl)methanamine
IUPAC: 1H-indol-4-ylmethanamine
現地名: (1H-インドール-4-イルメチル)アミン
英語名: 4-Aminomethylindole
分子式: C9H10N2
分子量: 146.19

名称と別名

(1H-Indol-4-yl)methanamineRefChem:392743663-726-24-Aminomethylindole3468-18-61H-indol-4-ylmethanamine1h-indole-4-methanamine4-(Aminomethyl)indole1-(1H-indol-4-yl)methanamine(1H-Indol-4-ylmethyl)amineMFCD04973297(1H-Indol-4-ymetyl)amine

名称をさらに表示

(1H-インドール-4-イルメチル)アミン4-アミノメチルインドールNSC 131886CHEMBRDG-BB 4003293INDOLE-4-METHYLAMINE4-(Aminomethyl)indole 95%

4-(aminomethyl)-indole4-(Aminomethyl)indole, 95%c-(1h-indol-4-yl)methylamineC-(1H-Indol-4-yl)-methylamineAS-39487SY027224EN300-3330611H-indol

データベース識別子

CAS: 3468-18-6
PubChem CID: 280302
DTXSID: DTXSID00299654
ChEBI: CHEBI:187682
EC Number: 663-726-2
Nikkaji: J3.102.583D

物性

構造計算による物性

XLogP: 0.9
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: 1
重原子数: 11
形式電荷: 0
複雑度: 136

物理化学的性質

融点: 132 ℃ · 132℃
沸点: 335.6 · 335.6±17.0 °C(Predicted)
比重(密度): 1.199 · 1.199
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
溶解性: エタノール、ジメチルスルホキシド、ジメチルホルムアミドに可溶。
酸解離定数(Pka): 17.21 · 17.21±0.30(Predicted)
外見: A crystalline solid
InChI: 1S/C9H10N2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-5,11H,6,10H2
InChIKey: FFBWKPKOXRMLNP-UHFFFAOYSA-N
SMILES: NCc1cccc2[nH]ccc12

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 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 (100%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)

安全データ

wgk: WGK 3
hs_code: 2933998090
risk_code: 36/37/38-41-37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

説明4-Aminomethylindole is a synthetic intermediate useful for pharmaceutical synthesis.

使用Reactant for preparation of dopamine receptor antagonists 1 Reactant for preparation of high-affinity ligands to α2δ subunit of voltage-gated calcium channels 2