1-페닐-1H-피라졸-4-카르복실산

1-phenyl-1H-pyrazole-4-carboxylic acid

HCID 121026

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1134-50-5
표준 SMILES: O=C(O)c1cnn(-c2ccccc2)c1
InChIKey: ZROILLPDIUNLSE-UHFFFAOYSA-N
분자식: C10H8N2O2
평균 분자량: 188.18 g/mol
단동위원소 질량: 188.0585775

이름 및 식별자

우선 이름: 1-phenyl-1H-pyrazole-4-carboxylic acid
IUPAC: 1-phenylpyrazole-4-carboxylic acid
현지명: 1-페닐-1H-피라졸-4-카르복실산
영어명: 1-Phenyl-1H-pyrazole-4-carboxylic acid
분자식: C10H8N2O2
분자량: 188.18

이름 및 동의어

1-Phenyl-1H-pyrazole-4-carboxylic acidRefChem:435539681-300-41134-50-51-Phenylpyrazole-4-carboxylic acid1H-Pyrazole-4-carboxylic acid, 1-phenyl-Pyrazole-4-carboxylic acid, 1-phenyl-MFCD005145181-Phenyl-1H-pyrazole-4-carboxylicacidHMS3604M125-25-04-00056 (Beilstein Handbook Reference)FS-3391

이름 더 보기

1-페닐-1H-피라졸-4-카르복실산AKOS PAO-0321ASINEX-REAG BAS 162895921-phenyl-4-pyrazolecarboxylic acid1-phenyl-1H-pyrazol-4-carboxylic acid

SY078838BRN 01394861-phenyl-pyrazole-4-carboxylicaciPyrazole, 1ZZAFT-0649573SCHEMBL702811-phenylpyrazole-4-carboxylic

데이터베이스 식별자

CAS: 1134-50-5
PubChem CID: 121026
DTXSID: DTXSID20150399
ChEMBL: CHEMBL406105
EC Number: 681-300-4

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 214

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

녹는점: 222 · 222-227℃
끓는 점: 379.6 · 379.6±15.0 °C(Predicted)
밀도: 1.28 · 1.28±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: solid
산도 계수 (pKa): 3.75 · 3.75±0.10(Predicted)
InChI: 1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)
InChIKey: ZROILLPDIUNLSE-UHFFFAOYSA-N
SMILES: OC(=O)c1cnn(c1)-c2ccccc2

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 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.