3-메틸-1H-피라졸-4-카르복실산

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

HCID 557600

기본 정보

CAS: 40704-11-8
표준 SMILES: Cc1[nH]ncc1C(=O)O
InChIKey: HLYYXPDTFLUERX-UHFFFAOYSA-N
분자식: C5H6N2O2
평균 분자량: 126.11 g/mol
단동위원소 질량: 126.04292743

개요

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.

이름 및 식별자

우선 이름: 5-methyl-1H-pyrazole-4-carboxylic acid
IUPAC: 5-methyl-1H-pyrazole-4-carboxylic acid
현지명: 3-메틸-1H-피라졸-4-카르복실산
영어명: 3-Methyl-1H-pyrazole-4-carboxylic acid
분자식: C5H6N2O2
분자량: 126.11

이름 및 동의어

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

이름 더 보기

3-메틸-1H-피라졸-4-카르복실산Albb-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.1
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

녹는점: 225 · 225-230 °C (dec.) (lit.)
끓는 점: 384.2 · 384.2±22.0 °C(Predicted)
밀도: 1.404 · 1.404±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
물리적 상태: solid
산도 계수 (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

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2933199090
hazard_code: Xi
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-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.