(1S)-6-bromo-1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide

• ChemBase编号: 131566
• 分子式: C19H21Br2NO2
• 平均质量: 455.18354
• 单一同位素质量: 452.99390292
• SMILES: C=CCN1CCc2c(cc(c(c2Br)O)O)[C@@H](C1)c1ccccc1.Br
• Canonical SMILES: C=CCN1CCc2c([C@@H](C1)c1ccccc1)cc(c(c2Br)O)O.Br
• InChI: InChI=1S/C19H20BrNO2.BrH/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13;/h2-7,11,16,22-23H,1,8-10,12H2;1H/t16-;/m0./s1
• InChIKey: CTAUBYSSTAODOD-NTISSMGPSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-6-bromo-1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
• IUPAC传统名: (1S)-6-bromo-1-phenyl-3-(prop-2-en-1-yl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide
• 别名: S(-)-6-Bromo-APB hydrobromide

登记号

• MDL号: MFCD00153775
• PubChem SID: 162225844
• PubChem CID: 45052368

理论计算性质

• Acid pKa: 8.542027
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5381296
• LogD (pH = 7.4): 4.1491985
• Log P: 4.305752
• 摩尔折射率: 97.9792 cm^3
• 极化性: 37.114826 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: ethanol: soluble
• 外观: off-white solid

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
• 保存温度: 2-8°C

详细说明

Sigma Aldrich - B136

Biochem/physiol Actions
Weak D1 dopamine receptor agonist; less potent enantiomer.
Caution
Photosensitive