3-ヒドロキシ-6-メチル-2-ピリジンメタノール

3-Hydroxy-2-hydroxymethyl-6-methylpyridine

HCID 135128CAS 42097-42-7

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc(O)c(CO)n1
InChIKey: PAGTXDLKXRBHFL-UHFFFAOYSA-N
分子式: C7H9NO2
平均分子量: 139.15 g/mol
単同位体質量: 139.06332853

概要

2-(Hydroxymethyl)-6-methylpyridin-3-ol is a member of methylpyridines.

名称と識別子

優先名称: 3-Hydroxy-2-hydroxymethyl-6-methylpyridine
IUPAC: 2-(hydroxymethyl)-6-methylpyridin-3-ol
現地名: 3-ヒドロキシ-6-メチル-2-ピリジンメタノール
英語名: 3-Hydroxy-6-methyl-2-pyridinemethanol
分子式: C7H9NO2
分子量: 139.15

名称と別名

42097-42-73-Hydroxy-6-methyl-2-pyridinemethanol3-Hydroxy-2-hydroxymethyl-6-methylpyridine53GWV75WPC2-Pyridinemethanol, 3-hydroxy-6-methyl-EINECS 255-657-8DTXSID80194931RefChem:502330DTXCID20117422255-657-82-(hydroxymethyl)-6-methylpyridin-3-olMFCD00006350

名称をさらに表示

3-ヒドロキシ-6-メチル-2-ピリジンメタノール2,6-ルチジン-Α2,3-ジオール2,6‐ルチジン‐Α2,3‐ジオール2-(ヒドロキシメチル)-6-メチルピリジン-3-オール3-ヒドロキシ-6-メチルピリジン-2-メタノール2,6-LUTIDINE-ALPHA2,3-DIOLTIMTEC-BB SBB0041772,6-Lutidine-α,3-diol2,6-lutidine-α2,3-diol2,6-Lutidine-α2,3-diol2,6-Lutidine-alpha2,3-diol,99%2,6-LUTIDINE-ALPHA-2,3-DIOL 99%2,6-lutidine-alpha(sup 2),3-diol6-methyl-2-methylol-pyridin-3-ol

2-Hydroxymethyl-6-methyl-pyridin-3-ol2-(hydroxymethyl)-6-methyl-3-pyridinol2-(hydroxymethyl)-6-methyl-pyridin-3-ol3-Hydroxy-6-methyl3-Hydroxy-6-methyl-2-pyridine methanolUNII-53GWV75WPCOprea1_5207802,6-Lutidine-?2,3-diol

データベース識別子

CAS: 42097-42-7
PubChem CID: 135128
DTXSID: DTXSID80194931
ChEMBL: CHEMBL1579537
ChEBI: CHEBI:194822
UNII: 53GWV75WPC
EC Number: 255-657-8
Nikkaji: J278.330D

物性

構造計算による物性

XLogP: 0.6
極性表面積: 53.4 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: 1
重原子数: 10
形式電荷: 0
複雑度: 108

実験および物理化学的性質

Solubility>20.9 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 157 · 157-159 °C(lit.)
沸点: 255.1 °C · 255.1°C (rough estimate)
比重(密度): 1.1997 · 1.1997 (rough estimate)
屈折率: 1.48 · 1.4800 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 13.79 · 13.79±0.10(Predicted)
外見: 結晶性粉末
色: ベージュからライトブラウン
InChI: 1S/C7H9NO2/c1-5-2-3-7(10)6(4-9)8-5/h2-3,9-10H,4H2,1H3
InChIKey: PAGTXDLKXRBHFL-UHFFFAOYSA-N
SMILES: Cc1ccc(O)c(CO)n1
CAS データベース: 42097 · 42097-42-7(CAS DataBase Reference)

化学的性質

化学的特性BEIGE TO LIGHT BROWN CRYSTALLINE POWDER

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 40 reports by companies from 3 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: 3
hs_code: 29333999
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用2,6-Lutidine-α2,3-diol (3-Hydroxy-6-methyl-2-pyridinemethanol) was used in the synthesis of: (3-hydroxy-6-methylpyridin-2-yl)methyl pivaloatetriflate(3-(allyloxy)-6-methylpyridin-2-yl)methanol

一般的な説明2,6-Lutidine-α2,3-diol (3-Hydroxy-6-methyl-2-pyridinemethanol) on condensation with chlorides of carbamidophosphoric acids yields N-Substituted N′-[6-methyl-2-oxido-1,3,2-dioxaphosphinino(5,4,-b)pyridine-2-yl]urea. It forms organotin (IV) complexes on reaction with dimethyl-, diethyl- and dibutyltin (IV) oxide.