3-メチル-1H-ピラゾール-4-カルボン酸

5-methyl-1H-pyrazole-4-carboxylic acid

HCID 557600

基本情報

CAS: 40704-11-8
標準SMILES: Cc1[nH]ncc1C(=O)O
InChIKey: HLYYXPDTFLUERX-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

3-methyl-pyrazole-4-carboxylic acid is a member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively. It has a role as a metabolite. It is a monocarboxylic acid and a member of pyrazoles. It derives from a hydride of a 1H-pyrazole.

名称と識別子

優先名称: 5-methyl-1H-pyrazole-4-carboxylic acid
IUPAC: 5-methyl-1H-pyrazole-4-carboxylic acid
現地名: 3-メチル-1H-ピラゾール-4-カルボン酸
英語名: 3-Methyl-1H-pyrazole-4-carboxylic acid
分子式: C5H6N2O2
分子量: 126.11

名称と別名

5-methyl-1H-pyrazole-4-carboxylic acidRefChem:536911828-300-43-Methyl-1H-pyrazole-4-carboxylic acid40704-11-81035225-22-93-Methylpyrazole-4-carboxylic acidMFCD006081533-methyl-pyrazole-4-carboxylic acid1H-Pyrazole-4-carboxylic acid, 3-methyl-MFCD084438685-methylpyrazole-4-carboxylic

名称をさらに表示

3-メチル-1H-ピラゾール-4-カルボン酸3-メチルピラゾール-4-カルボン酸Albb-005391AKOS PAO-0300CHEMBRDG-BB 40022053-Methyl-1H-pyrazol-4-carboxylic acid3-Methylpyrazole-4-carboxylic acid 97%3-Methyl-2H-pyrazole-4-carboxylic acid3-Methyl-1h-pyrazole-4-carboxylic acid 97%

CHEBI:74742AKOS025394089TS-01652F3379-10643-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID3-Methylpyrazole-4-carboxylic acid, 97%SCHEMBL263529SCHEMBL272809

データベース識別子

CAS: 40704-11-8
PubChem CID: 557600
DTXSID: DTXSID20961104
ChEBI: CHEBI:74742
EC Number: 828-300-4
Nikkaji: J100.590A

物性

構造計算による物性

XLogP: 0.1
極性表面積: 66 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: 9
形式電荷: 0
複雑度: 126

物理化学的性質

融点: 225 · 225-230 °C (dec.) (lit.)
沸点: 384.2 · 384.2±22.0 °C(Predicted)
比重(密度): 1.404 · 1.404±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
外見: solid
酸解離定数(Pka): 14.56 · 14.56±0.50(Predicted)
InChI: InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)
InChIKey: HLYYXPDTFLUERX-UHFFFAOYSA-N
SMILES: N1C=C(C(O)=O)C(C)=N1
CAS データベース: 40704 · 40704-11-8(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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2933199090
hazard_code: Xi
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用3-Methyl-1h-pyrazole-4-carboxylic Acid is a reactant used in the characterization of MOFs with crystal vacancies introduced by removing quarter of metal ions and half of linkers.