5-メチル-1H-イミダゾール-4-カルボン酸

4-Methyl-1H-imidazole-5-carboxylic acid

HCID 73825

基本情報

CAS: 1457-59-6
標準SMILES: Cc1[nH]cnc1C(=O)O
InChIKey: ULHLTDXPKWELHQ-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

5-methyl-imidazole-4-carboxylic acid is an imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 4 respectively. It has a role as a metabolite.

名称と識別子

優先名称: 4-Methyl-1H-imidazole-5-carboxylic acid
IUPAC: 5-methyl-1H-imidazole-4-carboxylic acid
現地名: 5-メチル-1H-イミダゾール-4-カルボン酸
英語名: 5-methyl-1H-4-carboxylic acid
分子式: C5H6N2O2
分子量: 126.11

名称と別名

1457-59-64-Methyl-1H-imidazole-5-carboxylic acid5-Methyl-1H-4-carboxylic acidDTXSID80163142RefChem:1071067DTXCID3085633215-944-05-methyl-1H-imidazole-4-carboxylic acid5-Methyl-4-imidazolecarboxylic Acid1H-Imidazole-5-carboxylic acid, 4-methyl-1H-Imidazole-4-carboxylic acid, 5-methyl-MFCD12827531

名称をさらに表示

4-メチル-1H-イミダゾール-5-カルボン酸5-メチル-1H-イミダゾール-4-カルボン酸5-Methylimidazole-4-carboxylic acid5-Methyl-4-imidazolylcarboxylic acid4(5)-methylimidazole-5(4)-carboxylic acid5-Methyl-3H-imidazole-4-carboxylic acid4-Methyl-1H-Imidazole-5-Carboxylic Acid Hydrate

5-methyl-imidazole-4-carboxylic acidAKOS005173403CS-0130421AB01332349-025-Methyl-3H-imidazole-4-carboxylic acid, AldrichCPRQ27144874EINECS 215-944-0MFCD00233368

データベース識別子

CAS: 1457-59-6
PubChem CID: 73825
DTXSID: DTXSID80163142
ChEBI: CHEBI:74747
EC Number: 215-944-0
Nikkaji: J298.642F

物性

構造計算による物性

XLogP: 0.3
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

沸点: 458.2 · 458.2±25.0 °C(Predicted)
比重(密度): 1.404 · 1.404±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: Aqueous Base (Slightly), DMSO (Slightly), Methanol (Slightly)
酸解離定数(Pka): 2.36 · 2.36±0.31(Predicted)
外見: Solid
色: Pale Brown to Brown
安定性: Hygroscopic
InChI: 1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)
InChIKey: ULHLTDXPKWELHQ-UHFFFAOYSA-N
SMILES: Cc1nc[nH]c1C(O)=O

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.