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

• ChemBase编号: 131633
• 分子式: C19H22BrNO2
• 平均质量: 376.28748
• 单一同位素质量: 375.08339095
• SMILES: C=CCN1CCc2cc(c(cc2C(C1)c1ccccc1)O)O.Br
• Canonical SMILES: C=CCN1CCc2c(C(C1)c1ccccc1)cc(c(c2)O)O.Br
• InChI: InChI=1S/C19H21NO2.BrH/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14;/h2-7,11-12,17,21-22H,1,8-10,13H2;1H
• InChIKey: JWQRAXTWDYUBFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
• IUPAC传统名: 1-phenyl-3-(prop-2-en-1-yl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide
• 别名: (±)-SKF-77434 hydrobromide; (±)-7,8-Dihydroxy-3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide; N-Allyl-(±)-SKF-38393 hydrobromide

登记号

• CAS号: 300561-58-4
• MDL号: MFCD00243077
• PubChem SID: 162225910; 24277936
• PubChem CID: 11957703

理论计算性质

• Acid pKa: 9.603804
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8243767
• LogD (pH = 7.4): 2.5175166
• Log P: 3.5440252
• 摩尔折射率: 90.3564 cm^3
• 极化性: 34.440834 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: 0.1 M HCl: soluble6.3 mg/mL; DMSO: >50 mg/mL; ethanol: soluble3.2 mg/mL; H2O: soluble6.0 mg/mL
• 外观: white to off-white 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
• 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

• 纯度: ≥98% (HPLC)

详细说明

Sigma Aldrich - S168

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