6-メチルピリジン-2-カルボン酸エチル

Ethyl 6-methylpyridine-2-carboxylate

HCID 564597CAS 39640-51-2

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)c1cccc(C)n1
InChIKey: FMSXHQBTRLUYHP-UHFFFAOYSA-N
分子式: C9H11NO2
平均分子量: 165.19 g/mol
単同位体質量: 165.07897859

名称と識別子

優先名称: Ethyl 6-methylpyridine-2-carboxylate
IUPAC: ethyl 6-methylpyridine-2-carboxylate
現地名: 6-メチルピリジン-2-カルボン酸エチル
英語名: 6-methyl-pyridine-2-carboxylic acid ethyl ester
分子式: C9H11NO2
分子量: 165.19

名称と別名

Ethyl 6-methylpyridine-2-carboxylate39640-51-2DTXSID30340421RefChem:138849DTXCID502915022-Pyridinecarboxylic acid, 6-methyl-, ethyl ester609-732-0FMSXHQBTRLUYHP-UHFFFAOYSA-Nethyl 6-methylpicolinate6-Methylpyridine-2-carboxylic acid ethyl esterMFCD034271286-Methyl-pyridine-2-carboxylic acid ethyl ester

名称をさらに表示

6-メチルピリジン-2-カルボン酸エチルエチル 6-メチルピリジン-2-カルボキシラート6-メチル-2-ピリジンカルボン酸エチル104455Ethyl 6-methylpyridine-2-carboxylate 97%ETHYL 6-METHYL-2-PYRIDINECARBOXYLATE 9&6-Methyl-ALPHA-picolinic acid ethyl ester6-Methylpyridin-2-carboxylic acid ethyl ester6-methyl-2-pyridinecarboxylic acidethyl ester

AKOS0051571096-Methylpyridine-2-carboxylicacidethylesterCS-0327462ethyl-6-methylpyridinecarboxylateethyl 64-(CYANOMETHYL)PHENYL2-CHLORONICOTINATESCHEMBL109583SCHEMBL128986

データベース識別子

CAS: 39640-51-2
PubChem CID: 564597
DTXSID: DTXSID30340421
EC Number: 609-732-0
Nikkaji: J1.413.267H

物性

構造計算による物性

XLogP: 1.8
極性表面積: 39.2 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 159

物理化学的性質

沸点: 122 · 122-126 °C/10 mmHg(lit.)
比重(密度): 1.083 g/mL · 1.083 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.5090(lit.)
酸解離定数(Pka): 2.06 · 2.06±0.10(Predicted)
InChI: 1S/C9H11NO2/c1-3-12-9(11)8-6-4-5-7(2)10-8/h4-6H,3H2,1-2H3
InChIKey: FMSXHQBTRLUYHP-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cccc(C)n1

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.