CAS 185629-22-5 3-Fluoro-4-[[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid (HCID 2418)

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 185629-22-5
표준 SMILES: CC1(C)CCC(C)(C)c2cc(C(O)C(=O)Nc3ccc(C(=O)O)cc3F)ccc21
InChIKey: AANFHDFOMFRLLR-UHFFFAOYSA-N
분자식: C23H26FNO4
평균 분자량: 399.5 g/mol
단동위원소 질량: 399.18458647

개요

BMS961 is a selective retinoic acid receptor gamma (RARgamma) agonist.

이름 및 식별자

우선 이름: 3-Fluoro-4-[[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid
IUPAC: 3-fluoro-4-[[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid
영어명: Benzoic acid, 3-fluoro-4-[[(2R)-hydroxy(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)acetyl]amino]-
분자식: C23H26FNO4
분자량: 399.46

이름 및 동의어

BMS 1899613-fluoro-4-[[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid3-Fluoro-4-[[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-2-naphthalenyl)acetyl]amino]-benzoic acidSCHEMBL165751C23H26FNO4orb1704655CHEMBL4216904SCHEMBL29613246CHEBI:230491BDBM393289GLXC-02837EX-A14471

이름 더 보기

BMS 961BMS 270394BMS 187948(R)-3-Fluoro-4-(2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetamido)b3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-ACETYLAMINO]-BENZOIC ACIDBenzoic acid, 3-fluoro-4-[[(2R)-hydroxy(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)acetyl]amino]-Benzoic acid, 3-fluoro-4-[[2-hydroxy-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)acetyl]amino]-3-FLUORO-4-[(R)-2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID

물성

구조 계산 물성

XLogP: 4.9
극성 표면적: 86.6 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 29
형식 전하: 0
복잡도: 634

물리화학적 성질

끓는 점: 590.9 · 590.9±50.0 °C(Predicted)
밀도: 1.241 · 1.241±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Store at -20°C
용해도: DMSO: 용해될 수 있다
물리적 상태: 결정성 고체
산도 계수 (pKa): 3.92 · 3.92±0.10(Predicted)
색상: White to off-white

화학 및 산업

공급사11 곳

Aladdin Scientific[email protected]

United Life Science020-82099279 18988941402 · [email protected]

MedBio脉铂医药021-69568360 18916172912 · [email protected]

上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]

BOC Sciences16314854226; +8616314854226 · [email protected]

화합물 노트

불러오는 중…

3-Fluoro-4-[[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid