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

• ChemBase编号: 155425
• 分子式: C19H21BrClNO2
• 平均质量: 410.73254
• 单一同位素质量: 409.0444186
• SMILES: C=CCN1CCc2c(cc(c(c2Cl)O)O)C(C1)c1ccccc1.Br
• Canonical SMILES: C=CCN1CCc2c(C(C1)c1ccccc1)cc(c(c2Cl)O)O.Br
• InChI: InChI=1S/C19H20ClNO2.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
• InChIKey: WLXGFAVTAAQOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
• IUPAC传统名: 6-chloro-1-phenyl-3-(prop-2-en-1-yl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide
• 别名: (±)-SKF-82958 hydrobromide; (±)-6-Chloro-7,8-dihydroxy-3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide; 6-Chloro-N-allyl-SKF-38393 hydrobromide; Chloro-APB hydrobromide

登记号

• CAS号: 80751-65-1
• MDL号: MFCD00069235
• PubChem SID: 162249563; 24277890
• PubChem CID: 9909521

理论计算性质

• Acid pKa: 7.6363587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0542364
• LogD (pH = 7.4): 3.7130823
• Log P: 3.9349804
• 摩尔折射率: 95.1612 cm^3
• 极化性: 36.30489 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: aqueous base: unstable; ethanol: soluble; H2O: soluble3.7 mg/mL
• 外观: tan 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

药理学性质

• 相关基因信息: human ... DRD1(1812)

产品相关信息

• Empirical Formula (Hill Notation): C19H20ClNO2 · HBr

详细说明

Sigma Aldrich - C130

Biochem/physiol Actions
Full D1 dopamine receptor agonist.
Caution
Light sensitive