グバコリン塩酸塩

Norarecoline Hydrochloride

HCID 201540CAS 6197-39-3

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)C1=CCCNC1.Cl
InChIKey: ZWALOEQHJRUTKM-UHFFFAOYSA-N
分子式: C7H12ClNO2
平均分子量: 177.63 g/mol
単同位体質量: 177.0556563

名称と識別子

優先名称: Norarecoline Hydrochloride
IUPAC: methyl 1,2,3,6-tetrahydropyridine-5-carboxylate;hydrochloride
現地名: グバコリン塩酸塩
英語名: Methyl 1,2,5,6-Tetrahydropyridine-3-carboxylate Hydrochloride
分子式: C7H12ClNO2
分子量: 177.62868

名称と別名

6197-39-3Guvacoline hydrochlorideGuvacine methyl ester hydrochlorideDTXSID102109961,2,5,6-Tetrahydro-3-pyridinecarboxylic acid methyl ester hydrochloride3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-, methyl ester, hydrochlorideNicotinic acid, 1,2,5,6-tetrahydro-, methyl ester, hydrochlorideRefChem:166544DTXCID40133487Nicotinic acid, 1,2,5,6-tetrahydro-, methyl ester, hydrochloride (7CI)Methyl 1,2,5,6-tetrahydropyridine-3-carboxylate hydrochlorideGuvacoline (hydrochloride)

名称をさらに表示

グバコリン塩酸塩Norarecoline hydrochloridemethyl 1,2,3,6-tetrahydropyridine-5-carboxylate,hydrochloridemAChR,Inhibitor,Guvacoline hydrochloride,Guvacoline,inhibit,Muscarinic acetylcholine receptor

MFCD01692012Guvacoline HClmethyl 1,2,3,6-tetrahydropyridine-5-carboxylate;hydrochloride3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-, methyl ester,hydrochloridemethyl 1,2,5,6-tetrahydro-3-pyridinecarboxylate hydrochlorideorb1220574orb1301474SCHEMBL3017447

データベース識別子

CAS: 6197-39-3
PubChem CID: 201540
DTXSID: DTXSID10210996
EC Number: 854-692-1

物性

構造計算による物性

極性表面積: 38.3 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 163

物理化学的性質

融点: 121 · 121-122 °C
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO
外見: 個体
色: ライトイエロー
主な用途: 食品および飲料医薬品
InChI: InChI=1S/C7H11NO2.ClH/c1-10-7(9)6-3-2-4-8-5-6;/h3,8H,2,4-5H2,1H3;1H
InChIKey: ZWALOEQHJRUTKM-UHFFFAOYSA-N
SMILES: C1NCCC=C1C(OC)=O.[H]Cl

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 2 reports by companies from 2 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: WGK 3
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用Guvacoline Hydrochloride is an intermediate in the synthesis of N-Nitrosoguvacoline (N527625), one of the N-nitrosation products of arecoline. It is the only one N-nitrosamine found in Taiwanese betel quid chewing saliva. It is used as a standard for the determination of Nitrosamine in tobacco smoke.