5,6,7,8-テトラヒドロイソキノリン

5,6,7,8-Tetrahydroisoquinoline

HCID 119010CAS 36556-06-6

部分構造検索類似構造を探す

基本情報

標準SMILES: c1cc2c(cn1)CCCC2
InChIKey: HTMGQIXFZMZZKD-UHFFFAOYSA-N
分子式: C9H11N
平均分子量: 133.19 g/mol
単同位体質量: 133.08914935

名称と識別子

優先名称: 5,6,7,8-Tetrahydroisoquinoline
IUPAC: 5,6,7,8-tetrahydroisoquinoline
現地名: 5,6,7,8-テトラヒドロイソキノリン
英語名: 5,6,7,8-TETRAHYDROISOQUINOLINE
分子式: C9H11N
分子量: 133.19

名称と別名

5,6,7,8-Tetrahydroisoquinoline36556-06-65,6,7,8-Tetrahydro-isoquinolineEINECS 253-098-4DTXSID40190050RefChem:101098DTXCID50112541253-098-4HTMGQIXFZMZZKD-UHFFFAOYSA-NInChI=1/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h5-7H,1-4HMFCD00012168Isoquinoline, 5,6,7,8-tetrahydro-

名称をさらに表示

5,6,7,8-テトラヒドロイソキノリン5,6,7,8-Tetrahydroisoquinoline 95%3,4-CYCLOHEXENOPYRIDINEIsoquinoline,5,6,7,8-tetrahydro-5,6,7,8-TETRAHYDROISOQUINOLINE 98+%5,6,7,8-TETRAHYDROISOQUINOLINE ISO 9001：2015 REACH4-(1-pyrrolidinyl)-1-(3-thiophenyl)-1-butanol hydrochloride

SCHEMBL28211BDBM50369456AKOS000121445SB368515,6,7,8-Tetrahydroisoquinoline, 95%SY029025CS-0114104T1230

データベース識別子

CAS: 36556-06-6
PubChem CID: 119010
DTXSID: DTXSID40190050
ChEMBL: CHEMBL121919
EC Number: 253-098-4
Nikkaji: J28.303G

物性

構造計算による物性

XLogP: 2.2
極性表面積: 12.9 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 111

物理化学的性質

融点: 146.5 °C · 146.5°C
沸点: 106 · 106-108 °C13 mm Hg(lit.)
比重(密度): 1.03 g/mL · 1.03 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.545(lit.)
闪点: 212 °F · 212 °F
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 6.37 · 6.37±0.20(Predicted)
外見: 液体
色: 澄んだ薄黄色
InChI: InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h5-7H,1-4H2
InChIKey: HTMGQIXFZMZZKD-UHFFFAOYSA-N
SMILES: C1C2=C(CCCC2)C=CN=1
CAS データベース: 36556 · 36556-06-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 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 44 reports by companies from 6 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 Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29334900
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用5,6,7,8-Tetrahydroisoquinoline was used in total synthesis of (±)-desoxycodeine-D. It was also used in the synthesis of 7,8-dihydroisoquinolin-5(6H)-one.

一般的な説明Reduction of 5,6,7,8-tetrahydroisoquinoline with sodium in ethanol gives trans-decahydroquinolines. 5,6,7,8-Tetrahydroisoquinoline is also referred as Bz-tetrahydroisoquinoline.