3-Methylpicolinic acid (HCID 268757)

概要

3-Methylpicolinic acid is a member of pyridines and an aromatic carboxylic acid.

名称と識別子

優先名称: 3-Methylpicolinic acid
IUPAC: 3-methylpyridine-2-carboxylic acid
現地名: 3-メチルピコリン酸
英語名: 3-Methylpyridine-2-carboxylic acid
分子式: C7H7NO2
分子量: 137.14

名称と別名

3-Methylpicolinic acid4021-07-2DTXSID20296408RefChem:94954DTXCID702475463-Methylpyridine-2-carboxylic acid3-methyl-2-pyridinecarboxylic acidMFCD001915532-Pyridinecarboxylic acid, 3-methyl-3-METHYL-2-PICOLINIC ACIDSCHEMBL130171CHEBI:194858

名称をさらに表示

3-メチルピコリン酸3-メチルピリジン-2-カルボン酸3‐メチルピリジン‐2‐カルボン酸3-メチル-2-ピリジンカルボン酸MethylpicolinicacidRARECHEM AL BO 08273-Methylpicoline Acid3-METHYL-A-PICOLINIC ACID3-Methylpicolinic acid,98%3-METHYLPICOLINIC ACID 97%3-METHYL-ALPHA-PICOLINIC ACID3-METHYL-2-CARBOXYLIC ACID PYRI

3-methyl-pyridine-2-carboxylic acid3-MethylpicolinicAcidNSC109145Methylpyridincarbonsaure3-methyl picolinic acidMethylpyridinecarboxylic acid3-Methylpyridine-2-carboxyliSCHEMBL130170

データベース識別子

CAS: 4021-07-2
PubChem CID: 268757
DTXSID: DTXSID20296408
ChEMBL: CHEMBL3229438
ChEBI: CHEBI:194858
UNII: BC868CLS53
EC Number: 626-781-3、925-240-1
Nikkaji: J534.130B

物性

構造計算による物性

XLogP: 1.1
極性表面積: 50.2 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: 1
重原子数: 10
形式電荷: 0
複雑度: 136

物理化学的性質

融点: 114 · 114-118 °C
沸点: 300.6 · 300.6±22.0 °C(Predicted)
比重(密度): 1.23 · 1.230±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 1.11 · 1.11±0.50(Predicted)
外見: 結晶性粉末
色: 白から黄褐色
InChI: InChI=1S/C7H7NO2/c1-5-3-2-4-8-6(5)7(9)10/h2-4H,1H3,(H,9,10)
InChIKey: LMHIBYREWJHKNZ-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=NC=CC=C1C
CAS データベース: 4021 · 4021-07-2(CAS DataBase Reference)

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (18.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 7 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 CategoriesAcute Tox. 4 (18.9%)

安全データ

wgk: 3
hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
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3-Methylpyridine-2-carboxylic acid (3-MepicH) may be used as a ligand in the synthesis of the following metal complexes:[Cu(3-Mepic)2(4-pic)] where 4-pic=4-picoline and [Cu(3-Mepic)2]·2H2O[Co(3-Mepic)3][Ni(3-Mepic)2(H2O)2]bis(3-methyl-picolinato-κ2 N,O)(1,10-phenanthroline)zinc(II) tetrahydrate

一般的な説明3-Methylpyridine-2-carboxylic acid, also known as 3-methylpicolinic acid (3-MepicH), is a 3-substituted picolinic acid. The dianion formed by reacting 3-MepicH with lithium diisopropylamide (LDA) can undergo C-alkylation with 3-chlorobenzyl chloride.