5-ヒドロキシニコチン酸メチル

Methyl 5-hydroxypyridine-3-carboxylate

HCID 354317

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 30766-22-4
標準SMILES: COC(=O)c1cncc(O)c1
InChIKey: KJJSHOHQQHACLE-UHFFFAOYSA-N
分子式: C7H7NO3
平均分子量: 153.14 g/mol
単同位体質量: 153.04259308

名称と識別子

優先名称: Methyl 5-hydroxypyridine-3-carboxylate
IUPAC: methyl 5-hydroxypyridine-3-carboxylate
現地名: 5-ヒドロキシニコチン酸メチル
英語名: Methyl 5-hydroxynicotinate
分子式: C7H7NO3
分子量: 153.14

名称と別名

methyl 5-hydroxypyridine-3-carboxylateKJJSHOHQQHACLE-UHFFFAOYSA-RefChem:817114624-612-8InChI=1/C7H7NO3/c1-11-7(10)5-2-6(9)4-8-3-5/h2-4,9H,1H3Methyl 5-hydroxynicotinate30766-22-4Methyl 5-Hydroxy-3-pyridinecarboxylate5-Hydroxynicotinic Acid Methyl EsterMFCD001915213-PYRIDINECARBOXYLIC ACID, 5-HYDROXY-, METHYL ESTERmethyl-5-hydroxynicotinate

名称をさらに表示

5-ヒドロキシニコチン酸メチルメチル5-ヒドロキシ-3-ピリジンカルボキシラート3-ヒドロキシ-5-ピリジンカルボン酸メチル5-ヒドロキシピリジン-3-カルボン酸メチルメチル 5-ヒドロキシピリジン-3-カルボキシラート5-HydroxynicotinateMethy 5-hydroxynicotinate5- hydroxyMethyl nicotinateMethyl5-Hydroxynicotinate>Methyl 5-hydroxynicotinate 98%HydroxynicotinicacidmethylesterMETHYL 5-HYDROXYNICOTINATE, 97+%Methyl 5-hydroxynicotinate methy ester

5-hydroxy nicotinic acid methyl ester5-Hydroxy-3-pyridinecarboxylic Acid Methyl Ester5-Hydroxy-nicotinic acid methyl estermethyl 5-hydroxynicotinate-SCHEMBL342817NSC605540methyl-5-hydroxypyridine-3-carboxylateNSC-605540

データベース識別子

CAS: 30766-22-4
PubChem CID: 354317
DTXSID: DTXSID30326624
ChEMBL: CHEMBL1700220
EC Number: 624-612-8
Nikkaji: J27.983H

物性

構造計算による物性

XLogP: 0.3
極性表面積: 59.4 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 149

物理化学的性質

融点: 190 °C · 190 °C
沸点: 374.2 · 374.2±22.0 °C(Predicted)
比重(密度): 1.287 · 1.287±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: DMSO (加熱、超音波処理)、メタノール (わずかに、超音波処理)
酸解離定数(Pka): 8.44 · 8.44±0.10(Predicted)
外見: 粉と塊
色: ライトベージュ
InChI: InChI=1S/C7H7NO3/c1-11-7(10)5-2-6(9)4-8-3-5/h2-4,9H,1H3
InChIKey: KJJSHOHQQHACLE-UHFFFAOYSA-N
SMILES: C1=NC=C(O)C=C1C(OC)=O

化学的性質

化学的特性Light beige powder and lumps

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 6 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: 29333990
risk_code: 36/37/38-41-37/38
hazard_code: Xi
hazard_note: Irritant/Keep Cold
safety_code: 26-36/37/39-39-37/39
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用Methyl 5-Hydroxynicotinate is an intermediate used to prepare selective cyclooxygenase-2 inhibitors. It is also used to prepare imino sugars as inhibitors of liver glycogen phosphorylase.

調製方法 · 1 件

製造方法The synthesis method of Methyl 5-hydroxynicotinate is as follows: 5-Hydroxynicotinic acid was dissolved in methanol, sulfuric acid was added, and the mixture was stirred at 70°C for 12 hours under nitrogen protection. After the reaction solution was concentrated, the residue was dissolved in dichloromethane, and the pH of the system was adjusted to 8 with saturated sodium bicarbonate solution. A white solid slowly precipitated out, and the mixture was filtered to obtain the final product.