CAS 40175-06-2 Ethyl 1-methyl-1,2,3,6-tetrahydro-4-pyridinecarboxylate (HCID 566021)

基本情報

CAS: 40175-06-2
標準SMILES: CCOC(=O)C1=CCN(C)CC1
InChIKey: GKMQAGZRPQBLHG-UHFFFAOYSA-N
分子式: C9H15NO2
平均分子量: 169.22 g/mol
単同位体質量: 169.11027872

名称と識別子

優先名称: Ethyl 1-methyl-1,2,3,6-tetrahydro-4-pyridinecarboxylate
IUPAC: ethyl 1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
現地名: 1-メチル-1,2,3,6-テトラヒドロ-4-ピリジンカルボン酸エチル
英語名: ETHYL 1-METHYL-1,2,3,6-TETRAHYDRO-4-PYRI DINECARBOXYLATE, TECH., 85
分子式: C9H15NO2
分子量: 169.22

名称と別名

Ethyl 1-methyl-1,2,3,6-tetrahydro-4-pyridinecarboxylateRefChem:593335620-614-840175-06-2ethyl 1-methyl-1,2,3,6-tetrahydropyridine-4-carboxylateethyl 1-methyl-3,6-dihydro-2H-pyridine-4-carboxylateCHEMBL123347SCHEMBL1971079GKMQAGZRPQBLHG-UHFFFAOYSA-DTXSID90340604YQF45354-Pyridinecarboxylic acid, 1,2,3,6-tetrahydro-1-methyl-, ethyl ester

名称をさらに表示

1-メチル-1,2,3,6-テトラヒドロ-4-ピリジンカルボン酸エチル1-メチル-1,2,3,6-テトラヒドロピリジン-4-カルボン酸エチルエチル 1-メチル-1,2,3,6-テトラヒドロピリジン-4-カルボキシラートethyl 1-methyl-1,2,3,6-tetrahydro-4-pyridinecarbo1-Methyl-1,2,3,6-tetrahydro-4-pyridinecarboxylic acid ethyl esterETHYL 1-METHYL-1,2,3,6-TETRAHYDRO-4-PYRI DINECARBOXYLATE, TECH., 85%

MFCD00009779AKOS000120134ETHYL 1-METHYL-1,2,3,6-TETRAHYDRO-4-PYRI DINECARBOXYLATE, TECH., 85SY363488G88402ethyl 1-methyl-1,2,3,6tetrahydro-4-pyridinecarboxylateEthyl 1-methyl-1,2,3,6-tetrahydro-4-pyridinecarboxylate, technical grade, 85%InChI=1/C9H15NO2/c1-3-12-9(11)8-4-6-10(2)7-5-8/h4H,3,5-7H2,1-2H3

データベース識別子

CAS: 40175-06-2
PubChem CID: 566021
DTXSID: DTXSID90340604
ChEMBL: CHEMBL123347
EC Number: 620-614-8
Nikkaji: J236.415H

物性

構造計算による物性

XLogP: 0.9
極性表面積: 29.5 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: 199

物理化学的性質

沸点: 108 · 108-109.5 °C/15 mmHg(lit.)
比重(密度): 1.025 g/mL · 1.025 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.478(lit.)
闪点: 101 °C · 101 °C
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 8.09 · 8.09±0.40(Predicted)

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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.