기본 정보
- 표준 SMILES
O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1- InChIKey
ZPAKPRAICRBAOD-UHFFFAOYSA-N- 분자식
- C16H14O3
- 평균 분자량
- 254.28 g/mol
- 단동위원소 질량
- 254.09429431
개요
Fenbufen is a member of biphenyls and a 4-oxo monocarboxylic acid. It has a role as a non-steroidal anti-inflammatory drug.
이름 및 식별자
- 우선 이름
- Fenbufen
- IUPAC
- 4-oxo-4-(4-phenylphenyl)butanoic acid
- 영어명
- Fenbufen
- 분자식
- C16H14O3
- 분자량
- 254.29
이름 및 동의어
fenbufen36330-85-54-(4-Biphenylyl)-4-oxobutyric acid3-(4-Biphenylylcarbonyl)propionic acid3-(4-Phenylbenzoyl)propionic acidFenbufene4-(biphenyl-4-yl)-4-oxobutanoic acidFenbufenumgamma-Oxo(1,1'-biphenyl)-4-butanoic acidCL-822043-(4-Biphenylcarbonyl)propionic acidDTXSID9023043
이름 더 보기
4-([1,1'-Biphenyl]-4-yl)-4-oxobutanoic acidbufemidcl82204napanolcinopalCinopolenbufenlederfenFenbufen CRS
NSC-757812CL 82,2049815R1WR9B(1,1'-BIPHENYL)-4-BUTANOIC ACID, gamma-OXO-DTXCID703043CHEBI:315994-[1,1'-biphenyl-4-yl]-4-oxobutanoic acid4-(1,1'-biphenyl-4-yl)-4-oxobutanoic acid
데이터베이스 식별자
- CAS
36330-85-5- PubChem CID
- 3335
- DTXSID
DTXSID9023043- ChEMBL
CHEMBL277522- ChEBI
CHEBI:31599- UNII
- 9815R1WR9B
- EC Number
- 252-979-0
- Nikkaji
- J3.182H
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 54.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 310
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
LogP2.91
Human DrugsPharmaceuticals
Melting Point185-187
Collision Cross Section150.36 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 184 · 184-187 °C (lit.)
- 끓는 점
- 357.5 °C · 357.5°C (rough estimate)
- 밀도
- 1.1565 · 1.1565 (rough estimate)
- 굴절률
- 1.56 · 1.5600 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 물에는 매우 약간 용해되고, 아세톤, 에탄올(96%) 및 염화메틸렌에는 약간 용해됩니다.
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 4.3 · pKa 4.3(H2O tundened Iundened) (Uncertain)
- 색상
- White to off-white
- 수용성
- 2.212 mg/L · 2.212mg/L(25℃)
- Merck
- 13 · 13,3990
- 주요 응용
- 법의학 및 독성학의약품(소분자)수의사
- InChI
- 1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)
- InChIKey
- ZPAKPRAICRBAOD-UHFFFAOYSA-N
- SMILES
- OC(=O)CCC(=O)c1ccc(cc1)-c2ccccc2
- EPA
- 1 · [1,1'-Biphenyl]-4-butanoic acid, .gamma.-oxo- (36330-85-5)
화학적 성질
White Solid
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Other Safety InformationIMAP assessments - [1,1'-Biphenyl]-4-butanoic acid, .gamma.-oxo-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 3 (100%)
안전 데이터
- wgk
- 3
- rtecs
- DV1761000
- ridadr
- UN 2811 6.1/PG 3
- 독성
- LD50 in various strains of mice, rats (mg/kg): 795-1673, 200-720 orally; 506-811, 265-575 i.p. (Bolte)
- HS 번호
- 2918300090
- risk_code
- 25
- hazard_code
- T
- safety_code
- 28-45
- 포장분류
- III
- 위험 등급
- 6.1
- Hazard Classifications
- Acute Tox. 3 Oral
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
ATC Code
M - Musculo-skeletal system
QM - Musculo-skeletal system
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.
Compounds or agents that combine with cyclooxygenase (PROSTAGLANDIN-ENDOPEROXIDE SYNTHASES) and thereby prevent its substrate-enzyme combination with arachidonic acid and the formation of eicosanoids, prostaglandins, and thromboxanes.
용도 및 제조
Use ClassificationPharmaceuticals
응용 분야
개요Fenbufen has been found to be an effective, well-tolerated drug for the treatment of rheumatoid arthritis, osteoarthritis, and ankylosing spondylitis. Fenbufen is prepared by the Friedel-Crafts (aluminum chloride – nitrobenzene) acylation of biphenyl with succinic anhydride. The compound is metabolized in humans first to 4-hydroxy-4-biphenylbutyric acid (tmax 2.5 h) then to 4-biphenyl acetic acid (tmax 7.5 h). Both metabolites are more active than fenbufen itself and circulate for several hours (t1/2 10 h). This slow conversion of fenbufen to active metabolites having relatively long plasma half-lives allows for once a day dosing with this agent.
용도Cyclo-oxygenase inhibitor; analgesic; anti-inflammatory
일반 설명Fenbufen belongs to the class of non-steroidal anti-inflammatory drugs, widely used as an antipyretic and analgesic in medical applications. Its mode of action involves the inhibition of cyclooxygenase enzyme and thereby prevents the synthesis of certain prostaglandins.
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