기본 정보
- CAS
479-92-5- 표준 SMILES
Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C- InChIKey
PXWLVJLKJGVOKE-UHFFFAOYSA-N- 분자식
- C14H18N2O
- 평균 분자량
- 230.31 g/mol
- 단동위원소 질량
- 230.1419132
개요
Propyphenazone is a pyrazolone derivative that is antipyrine substituted at C-4 by an isopropyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a peripheral nervous system drug. It is functionally related to an antipyrine.
이름 및 식별자
- 우선 이름
- Propyphenazone
- IUPAC
- 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one
- 현지명
- 프로피페나존
- 영어명
- Propyphenazone
- 분자식
- C14H18N2O
- 분자량
- 230.31
이름 및 동의어
Propyphenazone479-92-5isopropylantipyrine4-IsopropylantipyrineIsopropylphenazonePropifenazonaYoshipyrinPropifenazonePropyphenazonum1-Phenyl-2,3-dimethyl-4-isopropyl-3-pyrazolin-5-one1-Phenyl-2,3-dimethyl-4-isopropylpyrazol-5-oneDTXSID6023529
이름 더 보기
프로피페나존Propyphenazon(-)-AsparagineBudirolCausythLarodonCibalginaIsopyrine
4-Isopropyl-2,3-dimethyl-1-phenyl-3-pyrazolin-5-oneOED8FV75PY3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-(1-methylethyl)-2-phenyl-CHEBI:1355384-Isopropyl-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-oneDTXCID5035291,5-dimethyl-2-phenyl-4-(propan-2-yl)-1,2-dihydro-3H-pyrazol-3-one1,5-dimethyl-4-(1-methylethyl)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
데이터베이스 식별자
- CAS
479-92-5- PubChem CID
- 3778
- DTXSID
DTXSID6023529- ChEMBL
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 23.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 340
실험 및 물리화학적 성질
DrugsPharmaceuticals
LogP1.94
Human DrugsPharmaceuticals
Ionization Efficiency
Positive
3.36
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Collision Cross Section150 Ų [M+H]+ [CCS Type: TW]
물리화학적 성질
- 녹는점
- 102 · 102-105°C
- 끓는 점
- 372.3 °C · 372.3°C (rough estimate)
- 밀도
- 1.0371 · 1.0371 (rough estimate)
- 굴절률
- 1.55 · 1.5500 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 물에 약간 용해되며, 에탄올(96%) 및 염화메틸렌에 잘 용해됩니다.
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 1.46 · 1.46±0.65(Predicted)
- 색상
- 흰색에서 황백색까지
- 수용성
- 743.6 g/L · 743.6g/L(25.35ºC)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 128 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Other Safety InformationIMAP assessments - 3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-(1-methylethyl)-2-phenyl-: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CD2800000
- HS 번호
- 2933.39.9200
- risk_code
- 36/37/38-22
- hazard_code
- Xn
- safety_code
- 26-36/37/39
- 기존화학 물질
- KE-21694
화학 및 산업
약리 정보
ATC Code
N - Nervous system
QN - Nervous system
Mechanism of ActionPropyphenazone mediates its anti-inflammatory effects by inhibiting cyclo-oxygenases (COXs), reducing prostaglandin biosynthesis.
MeSH Pharmacological Classification
Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.
용도 및 제조
UsesUse (kg; approx.) in Germany (2009): >1000
Use ClassificationPharmaceuticals
General Manufacturing Information3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-(1-methylethyl)-2-phenyl-: INACTIVE
응용 분야
개요This uncharacterized alkaloid has been described by Hartsen as occurring in Iso_x0002_pyrum thalictroides L. No chemical or physical characteristics are known.
용도Analgesic; antipyretic; anti-inflammatory.
공급사100 곳
北京华美互利生物化工010-56205725 · [email protected]
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