기본 정보
- CAS
123557-91-5- 표준 SMILES
CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(O)(C(F)(F)F)C(=O)O2- InChIKey
RVNOANDLZIIFHB-UHFFFAOYSA-N- 분자식
- C17H21F3O3
- 평균 분자량
- 330.34 g/mol
- 단동위원소 질량
- 330.14427919
개요
a positive allosteric modulator of GABAB receptors; structure in first source
이름 및 식별자
- 우선 이름
- (R,S)-5,7-di-tert-butyl-3-hydroxy-3-trifluoromethyl-3H-benzofuran-2-one
- IUPAC
- 5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one
- 영어명
- rac BHFF
- 분자식
- C17H21F3O3
- 분자량
- 330.34
이름 및 동의어
(r,s)-5,7-di-tert-butyl-3-hydroxy-3-trifluoromethyl-3h-benzofuran-2-oneRefChem:528162123557-91-5RAC BHFFrac-BHFFBHFF2(3H)-Benzofuranone, 5,7-bis(1,1-dimethylethyl)-3-hydroxy-3-(trifluoromethyl)-racBHFF5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-oneK3W3822BMVCHEMBL23229465,7-bis(1,1-dimethylethyl)-3-hydroxy-3-(trifluoromethyl)-2(3h)-benzofuranone
이름 더 보기
(R,S)-BHFFrac BHFF >=98% (HPLC)rac-BHFF, 10 mM in DMSO5,7-Di-tert-butyl-3-hydroxy-3-trifluoromethyl-3H-benzofuran-2-one5,7-di-tert-butyl-3-hydroxy-3-(trifluoromethyl)benzofuran-2(3h)-one5,7-di-tert-butyl-3-hydroxy-3-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-one
(3S)-5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one5,7-Bis(1,1-dimethylethyl)-3-hydroxy-3(trifluoromethyl)-2(3H)-benzofuranonerac BHFF?UNII-K3W3822BMVorb1223375orb1303088SCHEMBL2371840SCHEMBL30618192
물성
구조 계산 물성
- XLogP
- 5.1
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 487
물리화학적 성질
- 녹는점
- 83 °C · 83 °C(Solv: heptane (142-82-5))
- 끓는 점
- 322.1 · 322.1±42.0 °C(Predicted)
- 밀도
- 1.232 · 1.232±0.06 g/cm3(Predicted)
- 저장 조건
- 4 °C · Store at +4°C
- 용해도
- 15 mg/mL · DMSO: ≥15mg/mL
- 산도 계수 (pKa)
- 9.42 · 9.42±0.20(Predicted)
- 물리적 상태
- 가루
- 색상
- 흰색에서 베이지색
- InChI
- 1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3
- InChIKey
- RVNOANDLZIIFHB-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1cc(c2OC(=O)C(O)(c2c1)C(F)(F)F)C(C)(C)C
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 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- risk_code
- 22
- hazard_code
- Xn
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
공급사34 곳
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MedBio脉铂医药021-69568360 18916172912 · [email protected]
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北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
Ascent Scientific4401179829988 · [email protected]
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