4-メトキシメチル-6-メチル-2-オキソ-1,2-ジヒドロ-3-ピリジンカルボニトリル

2-Methyl-4-methoxymethyl-5-cyano-6-oxypyridine

HCID 94999

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 6339-38-4
標準SMILES: COCc1cc(C)[nH]c(=O)c1C#N
InChIKey: KLNRUMOPNATILS-UHFFFAOYSA-N
分子式: C9H10N2O2
平均分子量: 178.19 g/mol
単同位体質量: 178.07422756

概要

structure in first source

名称と識別子

優先名称: 2-Methyl-4-methoxymethyl-5-cyano-6-oxypyridine
IUPAC: 4-(methoxymethyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
現地名: 4-メトキシメチル-6-メチル-2-オキソ-1,2-ジヒドロ-3-ピリジンカルボニトリル
英語名: 5-CYANO-6-HYDROXY-4-METHOXYMETHYL-2-METHYLPYRIDINE
分子式: C9H10N2O2
分子量: 178.19

名称と別名

6339-38-42-Methyl-4-methoxymethyl-5-cyano-6-oxypyridineDTXSID70212794RefChem:88135DTXCID001352852-hydroxy-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile3-Pyridinecarbonitrile, 1,2-dihydro-4-(methoxymethyl)-6-methyl-2-oxo-4-(methoxymethyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile2-hydroxy-4-(methoxymethyl)-6-methylnicotinonitrile4-(methoxymethyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile2-Methyl-4-methoxymethyl-5-cyano-6-hydroxypyridine5-CYANO-6-HYDROXY-4-METHOXYMETHYL-2-METHYLPYRIDINE

名称をさらに表示

1,2-ジヒドロ-4-メトキシメチル-6-メチル-2-オキソピリジン-3-カルボニトリル4-メトキシメチル-6-メチル-2-オキソ-1,2-ジヒドロ-3-ピリジンカルボニトリル2-オキソ-4-(メトキシメチル)-6-メチル-1,2-ジヒドロ-3-ピリジンカルボニトリル3-シアノ-4-メトキシメチル-6-メチル-2(1H)-ピリドン1,2-ジヒドロ-4-(メトキシメチル)-6-メチル-2-オキソ-3-ピリジンカルボニトリル4-(メトキシメチル)-6-メチル-2-オキソ-1,2-ジヒドロピリジン-3-カルボニトリル1,2-Dihydro-4-methoxymethyl-6-methyl-2-oxopyridine-3-carbonitrile2-Oxo-4-(methoxymethyl)-6-methyl-1,2-dihydro-3-pyridinecarbonitrile

Nicotinonitrile, 2-hydroxy-4-(methoxymethyl)-6-methyl-4-(Methoxymethyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrilePyridine-3-carbonitrile, 1,2-dihydro-4-(methoxymethyl)-6-methyl-2-oxo-ChemDiv3_0150194-(methoxymethyl)-6-methyl-2-oxohydropyridine-3-carbonitrileNSC 131323-Pyridinecarbonitrile,1,2-dihydro-4-(methoxymethyl)-6-methyl-2-oxo-MLS000104709

データベース識別子

CAS: 6339-38-4
PubChem CID: 94999
DTXSID: DTXSID70212794
ChEMBL: CHEMBL1566553
EC Number: 651-218-3
Nikkaji: J39.103D

物性

構造計算による物性

XLogP: -0.3
極性表面積: 62.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 344

物理化学的性質

融点: 226 °C · 226 °C
沸点: 354.1 · 354.1±42.0 °C(Predicted)
比重(密度): 1.18 · 1.18±0.1 g/cm3(Predicted)
酸解離定数(Pka): 8.68 · 8.68±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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.