1-メチルピラゾール-3-カルボン酸

1-methyl-1H-pyrazole-3-carboxylic acid

HCID 573176CAS 25016-20-0

基本情報

標準SMILES: Cn1ccc(C(=O)O)n1
InChIKey: YBFIKNNFQIBIQZ-UHFFFAOYSA-N
分子式: C5H6N2O2
平均分子量: 126.11 g/mol
単同位体質量: 126.04292743

概要

1-methyl-pyrazole-3-carboxylic acid is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 3. It has a role as a metabolite. It is a monocarboxylic acid and a member of pyrazoles. It is functionally related to a N-methylpyrazole.

名称と識別子

優先名称: 1-methyl-1H-pyrazole-3-carboxylic acid
IUPAC: 1-methylpyrazole-3-carboxylic acid
現地名: 1-メチルピラゾール-3-カルボン酸
英語名: 1-Methyl-1H-pyrazole-3-carboxylic acid
分子式: C5H6N2O2
分子量: 126.11

名称と別名

1-Methyl-1H-pyrazole-3-carboxylic acid25016-20-0DTXSID10341451RefChem:433885DTXCID30292532640-133-71-methylpyrazole-3-carboxylic acid1H-Pyrazole-3-carboxylic acid, 1-methyl-MFCD00464254CHEBI:74738CS-D17281-methyl-pyrazole-3-carboxylic acid

名称をさらに表示

1-メチル-1H-ピラゾール-3-カルボン酸1-メチルピラゾール-3-カルボン酸1‐メチル‐1H‐ピラゾール‐3‐カルボン酸SKL262AKOS B000139AKOS PAO-0549TIMTEC-BB SBB000008ART-CHEM-BB B0001393-Carboxy-1-methyl-1H-pyrazole1-Methyl-1H-pyrazol-3-carboxylic acid1-Methylpyrazole-3-carboxylic Acid >

AKOS000304127Pyrazole-3-carboxylic acid, 1-methyl-AC-262681-Methyl-1H-pyrazole-3-carboxylic acid #M2642Q27144866Z2751702941-methyl pyrazole-3-carboxylic acid

データベース識別子

CAS: 25016-20-0
PubChem CID: 573176
DTXSID: DTXSID10341451
ChEBI: CHEBI:74738
UNII: 4ERN3JB4ZW
EC Number: 640-133-7
Nikkaji: J498.159F

物性

構造計算による物性

XLogP: 0.1
極性表面積: 55.1 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: 1
重原子数: 9
形式電荷: 0
複雑度: 126

物理化学的性質

融点: 150 · 150-152 ºC
沸点: 306.9 · 306.9±15.0 °C(Predicted)
比重(密度): 1.34 · 1.34±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 4.05 · 4.05±0.10(Predicted)
色: White to Orange to Green
InChI: InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)
InChIKey: YBFIKNNFQIBIQZ-UHFFFAOYSA-N
SMILES: N1(C)C=CC(C(O)=O)=N1
CAS データベース: 25016 · 25016-20-0(CAS DataBase Reference)

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 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.