기본 정보
- CAS
1103679-62-4- 표준 SMILES
COc1cc2c(cc1OCCCOS(=O)(=O)c1ccc(C)cc1)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21- InChIKey
BZEYBSIFHUGYRP-DNRSQYFGSA-N- 분자식
- C28H39NO6S
- 평균 분자량
- 517.7 g/mol
이름 및 식별자
- 우선 이름
- 3-(((2R,3R,11bR)-2-Hydroxy-3-isobutyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-9-yl)oxy)propyl 4-methylbenzenesulfonate
- IUPAC
- 3-[[(2R,3R,11bR)-2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propyl 4-methylbenzenesulfonate
- 영어명
- 3-(((2R,3R,11bR)-2-hydroxy-3-isobutyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-9-yl)oxy)propyl 4-methylbenzenesulfonate
- 분자식
- C28H39NO6S
- 분자량
- 517.68
이름 및 동의어
1103679-62-43-(((2R,3R,11bR)-2-Hydroxy-3-isobutyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-9-yl)oxy)propyl 4-methylbenzenesulfonatePrecursor of [18F]AV-133SCHEMBL15334713EX-A66353-(2-hydroxy-3-isobutyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin- 9-yloxy)propyl 4-methylbenzenesulfonate3-(2-hydroxy-3-isobutyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin- 9-yloxy)propyl 4-methylbenzenesulfonate1103679-62-42H-Benzo[a]quinolizin-2-ol, 1,3,4,6,7,11b-hexahydro-10-methoxy-9-[3-[[(4-methylphenyl)sulfonyl]oxy]propoxy]-3-(2-methylpropyl)-, (2R,3R,11bR)-
데이터베이스 식별자
- CAS
1103679-62-4
물성
구조 계산 물성
- XLogP
- 4.9
- 극성 표면적
- 93.7 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 777
물리화학적 성질
- 녹는점
- 115 · 115-120 °C
- 끓는 점
- 679.276 · 679.276±55.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.25 · 1.250±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 14.756 · 14.756±0.40(predicted)
- InChIKey
- BZEYBSIFHUGYRP-DNRSQYFGSA-N
- SMILES
- C12=CC(OC)=C(OCCCOS(C3=CC=C(C)C=C3)(=O)=O)C=C1CCN1[C@]2([H])C[C@@H](O)[C@H](CC(C)C)C1
화학 및 산업
공급사5 곳
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
湖北创联康成药物化学有限公司027-65388397 18164111589 · [email protected]
上海福来伊得医药科技有限公司13382092506 15312065189 · [email protected]
上海超岚化工科技中心QQ：65489617 13301690235 · [email protected]
ATK CHEMICAL COMPANY LIMITED+undefined-21-51877795 · [email protected]
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