3-((5-Bromopyridin-2-yl)oxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)furan-2(5H)-one
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기본 정보
- CAS
189954-65-2- 표준 SMILES
CC1(C)OC(=O)C(Oc2ccc(Br)cn2)=C1c1ccc(S(C)(=O)=O)cc1- InChIKey
XCNHDBDVIVAJHX-UHFFFAOYSA-N- 분자식
- C18H16BrNO5S
- 평균 분자량
- 438.3 g/mol
- 단동위원소 질량
- 436.99326
이름 및 식별자
- 우선 이름
- 3-((5-Bromopyridin-2-yl)oxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)furan-2(5H)-one
- IUPAC
- 3-[(5-bromo-2-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
- 영어명
- 3-((5-Bromopyridin-2-yl)oxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)furan-2(5H)-one
- 분자식
- C18H16BrNO5S
- 분자량
- 438.29
이름 및 동의어
189954-65-22Y89BQT8CVCHEMBL322703L-7787363-((5-Bromopyridin-2-yl)oxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)furan-2(5H)-one3-((5-Bromo-2-pyridinyl)oxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanoneL7787362(5H)-Furanone, 3-((5-bromo-2-pyridinyl)oxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)-UNII-2Y89BQT8CVSCHEMBL5206640EX-A15450XBDBM50082375
이름 더 보기
3-((5-Bromopyridin-2-yl)oxy)2(5H)-Furanone, 3-[(5-bromo-2-pyridinyl)oxy]-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-
3-(5-Bromo-pyridin-2-yloxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
데이터베이스 식별자
- CAS
189954-65-2- PubChem CID
- 9932828
- ChEMBL
CHEMBL322703- UNII
- 2Y89BQT8CV
- Nikkaji
- J1.203.143B
물성
구조 계산 물성보충 중
- XLogP
- 2.9
- 극성 표면적
- 90.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 689
물리화학적 성질
- 녹는점
- 189 · 189-194 °C
- 끓는 점
- 618.1 · 618.1±55.0 °C(Predicted)
- 밀도
- 1.517 · 1.517±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 0.46 · 0.46±0.22(Predicted)
- 물리적 상태
- powder or crystals
- InChI
- 1S/C18H16BrNO5S/c1-18(2)15(11-4-7-13(8-5-11)26(3,22)23)16(17(21)25-18)24-14-9-6-12(19)10-20-14/h4-10H,1-3H3
- InChIKey
- XCNHDBDVIVAJHX-UHFFFAOYSA-N
- SMILES
- [S](=O)(=O)(C)c1ccc(cc1)C2=C(C(=O)OC2(C)C)Oc3ncc(cc3)Br
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
응용 분야
용도This product is Informer compound X3 of the Aryl Halide Chemistry Informer Library developed by chemists at Merck & Co., Inc., Kenilworth, NJ, U.S., which contains 18 drug-like molecules representative of those encountered in complex synthesis. By screening a new reaction against the Informer Library, chemists can directly compare and analyse a reaction′s successes and shortcomings among different methods and various research teams. It may also be used to facilitate deeper method development for performance or utility.
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