3-(4-플루오로벤조일)프로피오닉 산
3-(4-플루오로벤조일)프로피오닉산 · 3-(4-플루오로벤조일)프로파이온산 · 3-(4-플루오로벤조일)프로피온산 · 4-(4-FLUOROPHENYL)-4-OXOBUTANOIC ACID · R 11302 · AKOS BBS-00006441 · LABOTEST-BB LT00233221 · HALOPERIDOL METABOLITE III
식별자 및 물리적 특성
| CAS No. | 366-77-8 |
|---|---|
| 분자식 | C10H9FO3 |
| 평균 분자량 | 196.17 g/mol |
| 단동위원소 질량 | 196.05357237 g/mol |
| SMILES | O=C(O)CCC(=O)c1ccc(F)cc1 |
| InChIKey | WUYWHIAAQYQKPP-UHFFFAOYSA-N |
| PubChem CID | 101359 |
| ChEMBL | CHEMBL3544869 |
| ChEBI | CHEBI:194800 |
| EC No. | 206-679-1 |
| DTXSID | DTXSID30190084 |
| 현지명 | 3-(4-플루오로벤조일)프로피오닉 산 |
화학 및 물리적 성질
| XLogP | 1.5 |
|---|---|
| 극성 표면적 | 54.4 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 219 |
| 의약품 | Pharmaceuticals -> Metabolite of Pipamperone |
| 녹는점 | 100-102 °C (lit.) |
| 끓는 점 | 374.4±22.0 °C(Predicted) |
| 밀도 | 1.2441 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 4.50±0.17(Predicted) |
| 색상 | White to Orange to Green |
| 용해도 | 물에 불용성. |
| BRN | 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 | WarningH302 (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. |
|---|---|
| 규제 정보 | Benzenebutanoic 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 Categories | Acute Tox. 4 (88.9%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29183000 |
| 위험 문구(R) | 36/37/38-20/21/22-22 |
| 위험 표시 | Xn,C,Xi |
| 안전 문구(S) | 36/37/39-26-22-24/25 |
| 위험 등급 | IRRITANTAcute Tox. 4 Oral |
| 위험 참고 사항 | Corrosive |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
7-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 설명
3-(4-Fluorobenzoyl)propionic acid is a metabolite of haloperidol, a dopamine D2 receptor blocker.