1-(3,4-Dimethylphenyl)-3-methyl-3-pyrazolin-5-one

HCID 11735829

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 277299-70-4
표준 SMILES: Cc1cc(=O)n(-c2ccc(C)c(C)c2)[nH]1
InChIKey: HBWBJCSXUJIDGN-UHFFFAOYSA-N
분자식: C12H14N2O
평균 분자량: 202.25 g/mol
단동위원소 질량: 202.11061307

이름 및 식별자

우선 이름: 1-(3,4-Dimethylphenyl)-3-methyl-3-pyrazolin-5-one
IUPAC: 2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
영어명: 2-(3,4-Dimethylphenyl)-1,2-dihydro-5-methyl-3H-pyrazol-3-one
분자식: C12H14N2O
분자량: 202.25

이름 및 동의어

277299-70-42-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3(2H)-one2-(3,4-Dimethylphenyl)-1,2-dihydro-5-methyl-3H-pyrazol-3-one2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one3H-Pyrazol-3-one, 2-(3,4-dimethylphenyl)-1,2-dihydro-5-methyl-2-(3,4-Dimethyl-phenyl)-5-methyl-1,2-dihydro-pyrazol-3-one2AK83UFD4XRefChem:422859811-454-11-(3,4-Dimethylphenyl)-3-methyl-3-pyrazolin-5-one1-(3,4-dimethylphenyl)-3-methyl-1H-pyrazol-5-ol925633-57-4

이름 더 보기

EltroMbopag IIELTROMBOPAG INTEltrombopag Impurity 35Eltrombopag Intermediate 1Eltrombopag olamine Intermediate 4

MFCD097959802-(3,4-dimethylphenyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one1-(3,4-Dimethylphenyl)-3-methyl-5-pyrazoloneUNII-2AK83UFD4XAKOS025394595AS-19752D50642-(3,4-Dimethylphenyl)-5-methyl- 1H-pyrazol-3(2H)-one

데이터베이스 식별자

CAS: 277299-70-4
PubChem CID: 11735829
DTXSID: DTXSID90471326
UNII: 2AK83UFD4X
EC Number: 811-454-1

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 32.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 15
형식 전하: 0
복잡도: 298

물리화학적 성질

녹는점: 121 to · 121.0 to 125.0 °C
끓는 점: 338.5 · 338.5±52.0 °C(Predicted)
밀도: 1.121 · 1.121
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 0.79 · 0.79±0.40(Predicted)
색상: 페일베이지부터 라이트베이지까지
InChI: InChI=1S/C12H14N2O/c1-8-4-5-11(6-9(8)2)14-12(15)7-10(3)13-14/h4-7,13H,1-3H3
InChIKey: HBWBJCSXUJIDGN-UHFFFAOYSA-N
SMILES: N1C(C)=CC(=O)N1C1=CC=C(C)C(C)=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

안전 데이터

HS 번호: 2933.19.9000

화학 및 산업

응용 분야

용도2-(3,4-Dimethylphenyl)-1,2-dihydro-5-methyl-3H-pyrazol-3-one, is an impurity of Eltrombopag (E508000), which is agonist of the Thrombopoietin (Tpo) receptor, used as treatment for thrombocytopenia.