1-메틸-1H-피라졸-3-카르복실산

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

HCID 573176CAS 25016-20-0

기본 정보

표준 SMILES: Cn1ccc(C(=O)O)n1
InChIKey: YBFIKNNFQIBIQZ-UHFFFAOYSA-N
분자식: C5H6N2O2
평균 분자량: 126.11 g/mol
단동위원소 질량: 126.04292743

개요

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.

이름 및 식별자

우선 이름: 1-methyl-1H-pyrazole-3-carboxylic acid
IUPAC: 1-methylpyrazole-3-carboxylic acid
현지명: 1-메틸-1H-피라졸-3-카르복실산
영어명: 1-Methyl-1H-pyrazole-3-carboxylic acid
분자식: C5H6N2O2
분자량: 126.11

이름 및 동의어

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

이름 더 보기

1-메틸-1H-피라졸-3-카르복실산SKL262AKOS 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.1
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 126

물리화학적 성질

녹는점: 150 · 150-152 ºC
끓는 점: 306.9 · 306.9±15.0 °C(Predicted)
밀도: 1.34 · 1.34±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 4.05 · 4.05±0.10(Predicted)
색상: 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

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)

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.