(1R)-6-chloro-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide

• ChemBase编号: 132018
• 分子式: C17H19BrClNO2
• 平均质量: 384.69526
• 单一同位素质量: 383.02876853
• SMILES: CN1CCc2c(cc(c(c2Cl)O)O)[C@H](C1)c1ccccc1.Br
• Canonical SMILES: CN1CCc2c([C@H](C1)c1ccccc1)cc(c(c2Cl)O)O.Br
• InChI: InChI=1S/C17H18ClNO2.BrH/c1-19-8-7-12-13(9-15(20)17(21)16(12)18)14(10-19)11-5-3-2-4-6-11;/h2-6,9,14,20-21H,7-8,10H2,1H3;1H/t14-;/m1./s1
• InChIKey: BCZHWHQKKPEORG-PFEQFJNWSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-6-chloro-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
• IUPAC传统名: (1R)-6-chloro-3-methyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide
• 别名: (1R)-6-Chloro-2,3,4,5-tetrahydro-3-methyl-1-phenyl-1H-3-benzazepine-7,8-diol hydrobromide; 1H-3-Benzazepine-7,8-diol,6-chloro-2,3,4,5-tetrahydro-3-methyl-1-phenyl hydrobromide hydrobromide; (R)-SKF-82957 hydrobromide

登记号

• CAS号: 288262-87-3
• PubChem SID: 162226295; 24899494
• PubChem CID: 16219950

理论计算性质

• Acid pKa: 7.782421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9824484
• LogD (pH = 7.4): 2.6459763
• Log P: 2.9446099
• 摩尔折射率: 85.9985 cm^3
• 极化性: 32.862328 Å^3
• 极化表面积: 43.7 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: DMSO: soluble; H2O: soluble7.5 mg/mL
• 外观: white solid
• 比旋光度: [α]22/D +22.46°, c = 0.76 in DMF(lit.)

安全信息

• 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 - S178

Biochem/physiol Actions
Selective D1 dopamine receptor agonist.
Caution
hygroscopic, photosensitive