1-메틸-1H-피라졸-4-카르복실산

1-Methyl-1H-pyrazole-4-carboxylic acid

HCID 643160CAS 5952-92-1

기본 정보

표준 SMILES: Cn1cc(C(=O)O)cn1
InChIKey: UPPPWUOZCSMDTR-UHFFFAOYSA-N
분자식: C5H6N2O2
평균 분자량: 126.11 g/mol
단동위원소 질량: 126.04292743

개요

1-methyl-pyrazole-4-carboxylic acid is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4. 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-4-carboxylic acid
IUPAC: 1-methylpyrazole-4-carboxylic acid
현지명: 1-메틸-1H-피라졸-4-카르복실산
영어명: 1-Methyl-1H-pyrazole-4-carboxylic acid
분자식: C5H6N2O2
분자량: 126.11

이름 및 동의어

1-methyl-1H-pyrazole-4-carboxylic acid5952-92-11H-pyrazole-4-carboxylic acid, 1-methyl-DTXSID10349119RefChem:433895DTXCID80300191639-427-8InChI=1/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,91-methylpyrazole-4-carboxylic acid1-Methyl-4-pyrazolecarboxylic acidMFCD001596411-methyl-pyrazole-4-carboxylic acid

이름 더 보기

1-메틸-1H-피라졸-4-카르복실산AKOS B000227AKOS PAO-0317TIMTEC-BB SBB000052IFLAB-BB F2124-0619ART-CHEM-BB B000227ASINEX-REAG BAS 101456694-Carboxy-1-methyl-1H-pyrazole1-Bethylpyrazole-4-carboxylic acid

CHEMBL393429SCHEMBL248730SCHEMBL3417751SCHEMBL8024303CHEBI:747411-methylpyrazol-4-carboxylic acidALBB-000147BDBM50216522

데이터베이스 식별자

CAS: 5952-92-1
PubChem CID: 643160
DTXSID: DTXSID10349119
ChEMBL: CHEMBL393429
ChEBI: CHEBI:74741
EC Number: 639-427-8

물성

구조 계산 물성

XLogP: -0.2
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: 203 · 203-208°C
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
산도 계수 (pKa): 3.88 · 3.88±0.10(Predicted)
물리적 상태: 분말 또는 결정성 분말
색상: 흰색에서 연한 노란색
InChI: InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)
InChIKey: UPPPWUOZCSMDTR-UHFFFAOYSA-N
SMILES: N1(C)C=C(C(O)=O)C=N1

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.

Warning

H315 (83.3%): 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 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (83.3%)

안전 데이터

wgk: 3
HS 번호: 29331990
hazard_code: Xi
safety_code: 24/25
위험 등급: IRRITANT
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

상·하류 제품 정보

상류 원료

수소화나트륨 질소 에틸알코올 포름산에틸 황산 나트륨 염화나트륨 나트륨 테트라하이드로푸란 디에틸에테르 염화 암모늄 초산에틸 염산

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

T&W GROUP021-61551611 13296011611 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

연결된 노트

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