기본 정보
- CAS
166977-43-1- 표준 SMILES
CC1(C)CC=C(c2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21- InChIKey
VUODRPPTYLBGFM-CMDGGOBGSA-N- 분자식
- C27H24O2
- 평균 분자량
- 380.5 g/mol
- 단동위원소 질량
- 380.17763
개요
BMS-453 is a member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It is a potent retinoic acid receptor gamma (RARbeta) agonist that acts as an antagonist against RARalpha and RARgamma. It has a role as a teratogenic agent, a retinoic acid receptor alpha antagonist, a retinoic acid receptor beta agonist and a retinoic acid receptor gamma antagonist. It is a member of benzoic acids, a stilbenoid and a member of dihydronaphthalenes.
이름 및 식별자
- 우선 이름
- Bms453
- IUPAC
- 4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid
- 영어명
- BMS453
- 분자식
- C27H24O2
- 분자량
- 380.48
이름 및 동의어
166977-43-1BMS 453BMS453BMS-453BMS-189453M531IV9E0VBenzoic acid, 4-(2-(5,6-dihydro-5,5-dimethyl-8-phenyl-2-naphthalenyl)ethenyl)-, (E)-CHEBI:90739RefChem:120781DTXCID0090704DTXSID80168213BMS 189453
이름 더 보기
BMS453, 10 mM in DMSOBMS-189453 (BMS189453(E)-4-[2-(5,6-Dihydro-5,5-dimethyl-8-phenyl-2-naphthalenyl)ethenyl]-benzoic acid4-[(1E)-2-(5,6-Dihydro-5,5-dimethyl-8-phenyl-2-naphthalenyl)ethenyl]-benzoicacidInhibitor,BMS453,retinoid,RAR/RXR,inhibit,BMS-453,BMS 189453,TGFβ,breast,RARβ,RARγ,Retinoid X receptors,BMS189453,arrest,cell,RARα,Retinoic acid receptors
(E)-4-(2-(5,5-Dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)vinyl)benzoic acidCHEMBL23852684-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic AcidBenzoic acid, 4-[(1E)-2-(5,6-dihydro-5,5-dimethyl-8-phenyl-2-naphthalenyl)ethenyl]-E)-4-[2-(5,6-Dihydro-5,5-dimethyl-8-phenyl-2-naphthalenyl)ethenyl]-benzoic acid(E)-4-(2-(5,5-Dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)vinyl)benzoicacid(E)-4-[2-(5,5-Dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)vinyl]benzoic acidUNII-M531IV9E0V
데이터베이스 식별자
물성
구조 계산 물성
- XLogP
- 6.9
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 629
물리화학적 성질
- 끓는 점
- 560.9 · 560.9±50.0 °C(Predicted)
- 밀도
- 1.167 · 1.167±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 10 mg/mL, · DMSO: 용해성10mg/mL, 투명
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 4.27 · 4.27±0.10(Predicted)
- 색상
- 흰색에서 베이지색
- InChI
- 1S/C27H24O2/c1-27(2)17-16-23(21-6-4-3-5-7-21)24-18-20(12-15-25(24)27)9-8-19-10-13-22(14-11-19)26(28)29/h3-16,18H,17H2,1-2H3,(H,28,29)/b9-8+
- InChIKey
- VUODRPPTYLBGFM-CMDGGOBGSA-N
- SMILES
- OC(C(C=C1)=CC=C1/C=C/C(C=C2)=CC3=C2C(C)(C)CC=C3C4=CC=CC=C4)=O
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
공급사51 곳
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