5-메틸-1H-4-카르복실산

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

HCID 73825

기본 정보

CAS: 1457-59-6
표준 SMILES: Cc1[nH]cnc1C(=O)O
InChIKey: ULHLTDXPKWELHQ-UHFFFAOYSA-N
분자식: C5H6N2O2
평균 분자량: 126.11 g/mol
단동위원소 질량: 126.04292743

개요

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.

이름 및 식별자

우선 이름: 4-Methyl-1H-imidazole-5-carboxylic acid
IUPAC: 5-methyl-1H-imidazole-4-carboxylic acid
현지명: 5-메틸-1H-4-카르복실산
영어명: 5-methyl-1H-4-carboxylic acid
분자식: C5H6N2O2
분자량: 126.11

이름 및 동의어

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

이름 더 보기

5-메틸-1H-4-카르복실산5-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.3
극성 표면적: 66 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 126

물리화학적 성질

끓는 점: 458.2 · 458.2±25.0 °C(Predicted)
밀도: 1.404 · 1.404±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 수용성 염기(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 2.36 · 2.36±0.31(Predicted)
물리적 상태: 고체
색상: 옅은 갈색에서 갈색까지
안정성: 흡습성
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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.