4-클로로-1-메틸-1H-피라졸-3-카르복실산

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

HCID 594685

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 84547-85-3
표준 SMILES: Cn1cc(Cl)c(C(=O)O)n1
InChIKey: BZFXEYAWDBWTSY-UHFFFAOYSA-N
분자식: C5H5ClN2O2
평균 분자량: 160.56 g/mol
단동위원소 질량: 160.00395508

이름 및 식별자

우선 이름: 4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid
IUPAC: 4-chloro-1-methylpyrazole-3-carboxylic acid
현지명: 4-클로로-1-메틸-1H-피라졸-3-카르복실산
영어명: 4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid
분자식: C5H5ClN2O2
분자량: 160.56

이름 및 동의어

4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid84547-85-3DTXSID10344144RefChem:98301DTXCID20295219635-919-14-chloro-1-methylpyrazole-3-carboxylic acid4-Chloro-1-methyl-pyrazole-3-carboxylic acidMFCD018211874-Chloro-1-methyl-1H-pyrazole-3-carboxylicacid1H-Pyrazole-3-carboxylic acid, 4-chloro-1-methyl-4-chloro-1-methyl-3-pyrazolecarboxylic acid

이름 더 보기

4-클로로-1-메틸-1H-피라졸-3-카르복실산4-chloro-1-methyl-1H-pyrazole-3-carboxylic acid(SALTDATA: FREE)

SCHEMBL982875ALBB-000015SBB000132STK292394AKOS000304133AC-6340FS-1382ST044227

데이터베이스 식별자

CAS: 84547-85-3
PubChem CID: 594685
DTXSID: DTXSID10344144
EC Number: 635-919-1

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 153

물리화학적 성질

녹는점: 219 · 219-221 °C(Solv: acetic acid (64-19-7))
끓는 점: 327 · 327.0±22.0 °C(Predicted)
밀도: 1.56 · 1.56±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 2.78 · 2.78±0.25(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H319 (95.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesEye Irrit. 2 (95.1%)

안전 데이터

HS 번호: 2933199090
위험 등급: IRRITANT

화학 및 산업

응용 분야

용도4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid is a reagent used in the preparation of a library of acylaminoacrylates for fragment-based identification of selective small molecule covalent inhibitors of the cysteine protease papain.