8-bromo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol hydrochloride

• ChemBase编号: 131571
• 分子式: C17H19BrClNO
• 平均质量: 368.69586
• 单一同位素质量: 367.03385391
• SMILES: CN1CCc2cc(c(cc2C(C1)c1ccccc1)O)Br.Cl
• Canonical SMILES: CN1CCc2c(C(C1)c1ccccc1)cc(c(c2)Br)O.Cl
• InChI: InChI=1S/C17H18BrNO.ClH/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12;/h2-6,9-10,15,20H,7-8,11H2,1H3;1H
• InChIKey: ZODXCDZAINJNDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-bromo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol hydrochloride
• IUPAC传统名: 8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol hydrochloride
• 别名: (±)-SCH-24543; (±)-7-Bromo-8-hydroxy-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride; (±)-SKF-83566 hydrochloride

登记号

• CAS号: 99295-33-7
• MDL号: MFCD00055230
• PubChem SID: 162225849
• PubChem CID: 22450137

理论计算性质

• Acid pKa: 7.7780643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6208215
• LogD (pH = 7.4): 3.3108253
• Log P: 3.598753
• 摩尔折射率: 86.8356 cm^3
• 极化性: 33.054447 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 0.1 M HCl: soluble; 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: ≥14 mg/mL; ethanol: soluble; H2O: insoluble
• 外观: light tan solid

安全信息

• 保存条件: protect from light
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

详细说明

Sigma Aldrich - S110

Biochem/physiol Actions
Selective D1 dopamine antagonist; useful in studies involving the radio-brominated derivative.