1,2,3,4-テトラヒドロイソキノリン

1,2,3,4-Tetrahydroisoquinoline

HCID 7046CAS 14099-81-1

部分構造検索類似構造を探す

基本情報

標準SMILES: c1ccc2c(c1)CCNC2
InChIKey: UWYZHKAOTLEWKK-UHFFFAOYSA-N
分子式: C9H11N
平均分子量: 133.19 g/mol
単同位体質量: 133.08914935

概要

1,2,3,4-tetrahydroisoquinoline is a member of isoquinolines.

名称と識別子

優先名称: 1,2,3,4-Tetrahydroisoquinoline
IUPAC: 1,2,3,4-tetrahydroisoquinoline
現地名: 1,2,3,4-テトラヒドロイソキノリン塩酸塩
英語名: 1,2,3,4-Tetrahydroisoquinoline hydrochloride
分子式: C9H12ClN
分子量: 169.65

名称と別名

1,2,3,4-Tetrahydroisoquinoline91-21-4Tetrahydroisoquinoline1,2,3,4-Tetrahydro-isoquinolineISOQUINOLINE, 1,2,3,4-TETRAHYDRO-3,4-dihydro-1H-isoquinoline1,2,3,4-Tetrahydro-2-azanaphthaleneDTXSID602611556W89FBX3ENSC-15312DTXCID106115RefChem:71317

名称をさらに表示

1,2,3,4-テトラヒドロイソキノリン塩酸塩1,2,3,4-テトラヒドロイソキノリン・塩酸塩Compound Fr16648TIMTEC-BB SBB0038601,2,3,4-Tetrahydroisoquinoline HCl3,5-dimethyl-2-(1-pyrrolyl)pyrazine1,2,3,4-tetrahydro-isoquinolinhydrochloride1,2,3,4-Tetrahydroisoquinoline hydrochlorideIsoquinoline, 1,2,3,4-tetrahydro-, hydrochloride1,2,3,4-TETRAHYDROISOQUINOLINE HYDROCHLORIDE 98+%1,2,3,4-TETRAHYDROISOQUINOLINE HYDROCHLORIDE ISO 9001：2015 REACH

202-050-0MFCD000068961,2,3,4-Tetrahydro isoquinoline1,2,3,4-Tetrahydro-2-isoquinolineCHEMBL14346tetrahydro-isoquinoline1,2,3,4-Tetrahydro-2-azanaphthalene; 1,2,3,4-Tetrahydro-2-isoquinoline; 1,2,3,4-Tetrahydroisoquinoline; 3,4-Dihydro-1H-isoquinoline; NSC 15312;2CK

データベース識別子

CAS: 14099-81-1、91-21-4
PubChem CID: 7046
DTXSID: DTXSID6026115
ChEMBL: CHEMBL14346
ChEBI: CHEBI:125498
UNII: 56W89FBX3E
EC Number: 202-050-0
Nikkaji: J4.337K

物性

構造計算による物性

XLogP: 1.6
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: 0
重原子数: 10
形式電荷: 0
複雑度: 111

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Quinolines

SpringerMaterials PropertiesChemical shift

Melting Point< -15 °C

Physical Description · 2 件

Clear brown liquid with an unpleasant odor; [Acros Organics MSDS]

Liquid

物理化学的性質

融点: 198 · 198-202 °C
貯蔵温度: Sealed in dry,Room Temperature
水溶解度: ほとんど透明
CAS データベース: 14099 · 14099-81-1(CAS DataBase Reference)

化学的性質

化学的特性white to off-white crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (69.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P308+P316, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 154 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Cease Manufacture Update: 21-08-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/10824

Hazards Summary · 1 件

Causes other degenerative changes to brain and coverings and effects on peptidases in acute intraperitoneal studies of rats; [RTECS] Causes burns; Toxic by ingestion; Harmful by inhalation; Highly toxic by skin absorption; May cause brain damage; [ECHA REACH Registrations] An irritant; [Acros Organics MSDS] See 5,6,7,8-Tetrahydroquinoline.

Hazard Classes and CategoriesAcute Tox. 3 (69.5%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

rtecs: NX5075000
毒性: mouse,LD50,intraperitoneal,303mg/kg (303mg/kg),Journal of Medicinal Chemistry. Vol. 18, Pg. 1194, 1975.
hs_code: 29334990
risk_code: 36/37/38-20/21/22
hazard_code: Xn,Xi
safety_code: 36/37/39-26-37/39