CAS 366-77-8 3-(4-Fluorobenzoyl)propionic acid (HCID 101359)

개요

4-(4-Fluorophenyl)-4-oxobutanoic acid is an aromatic ketone.

이름 및 식별자

우선 이름: 3-(4-Fluorobenzoyl)propionic acid
IUPAC: 4-(4-fluorophenyl)-4-oxobutanoic acid
현지명: 3-(4-플루오로벤조일)프로피오닉 산
영어명: 3-(4-Fluorobenzoyl)propionic acid
분자식: C10H9FO3
분자량: 196.18

이름 및 동의어

3-(4-Fluorobenzoyl)propionic acid366-77-8V2Z6N6JC9Zbeta-(4-Fluorobenzoyl)propionic acidDTXSID30190084RefChem:1191604-FBPADTXCID40112575206-679-14-(4-Fluorophenyl)-4-oxobutanoic acid3-(4-Fluorobenzoyl)propanoic acidMFCD00002793

이름 더 보기

3-(4-플루오로벤조일)프로피오닉산3-(4-플루오로벤조일)프로파이온산3-(4-플루오로벤조일)프로피온산R 11302AKOS BBS-00006441LABOTEST-BB LT00233221HALOPERIDOL METABOLITE III4-Fluoro-oxo-benzenebutanoic acid4-Fluoro-γ-oxobenzenebutyric acidβ-(p-Fluorobenzoyl)propionic acid4-(4-fluorophenyl)-4-oxobutanoate

4-(4-Fluorophenyl)-4-oxobutyric acid4-fluorobenzoylpropionic acid4-(4-fluorophenyl)-4-oxo-butanoic acid3-(p-fluorobenzoyl)propionic acid3-(4-Fluorobenzoyl) propionic acidEINECS 206-679-13-(p-Fluorobenzoyl)-propionic acid3-(4-fluorobenzoyl)-propionic acid

데이터베이스 식별자

CAS: 366-77-8
PubChem CID: 101359
DTXSID: DTXSID30190084
ChEMBL: CHEMBL3544869
ChEBI: CHEBI:194800
UNII: V2Z6N6JC9Z
EC Number: 206-679-1
Nikkaji: J76.352G

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 219

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Metabolite of Pipamperone

물리화학적 성질

녹는점: 100 · 100-102 °C (lit.)
끓는 점: 374.4 · 374.4±22.0 °C(Predicted)
밀도: 1.2441 · 1.2441 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: powder to crystal
산도 계수 (pKa): 4.5 · 4.50±0.17(Predicted)
색상: White to Orange to Green
수용성: 물에 불용성.
BRN: 958145 · 958145
InChI: 1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKey: WUYWHIAAQYQKPP-UHFFFAOYSA-N
SMILES: OC(=O)CCC(=O)c1ccc(F)cc1

화학적 성질

beige granular powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (88.9%): 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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationBenzenebutanoic acid, 4-fluoro-.gamma.-oxo-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)

안전 데이터

wgk: 3
HS 번호: 29183000
risk_code: 36/37/38-20/21/22-22
hazard_code: Xn,C,Xi
safety_code: 36/37/39-26-22-24/25
위험 등급: IRRITANT
위험 참고 사항: Corrosive
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Metabolism/MetabolitesP-Fluorobenzoylpropionic acid and 4-(4-chlorophenyl)-4-hydroxypiperidine is a known human metabolite of haloperidol.

응용 분야 · 2건

용도7-Fluoro-1-tetralone was prepared from 3-(4-fluorobenzoyl)-propionic acid by Wolff-Kishner reduction followed by ring closure with polyphosphoric acid and other substituted 1-tetralones where commercially available. Reduction of 3-(4-fluorobenzoyl)propionic acid with an excess of tert-butylamine borane (TBAB) in the presence of AlCl3 provided 4-(4-fluorophenyl)-1-butanol (87) in 63% yield for the synthesis of LM-1507 sodium salt. Penfluridol 1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-chloro-3-trifluoromethylphenyl)- 4-hydroxypiperidine, C 28 H 27 ClF 5 NO, M r 523.99, mp 105 - 107°C, is obtained by reducing the ketone of 3-(4-fluorobenzoyl)propionic acid into a lactone.

일반 설명3-(4-Fluorobenzoyl)propionic acid is a metabolite of haloperidol, a dopamine D2 receptor blocker.