3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide

• ChemBase编号: 153710
• 分子式: C17H20BrNO2
• 平均质量: 350.2502
• 单一同位素质量: 349.06774089
• SMILES: CN1CCc2cc(c(cc2C(C1)c1ccccc1)O)O.Br
• Canonical SMILES: CN1CCc2c(C(C1)c1ccccc1)cc(c(c2)O)O.Br
• InChI: InChI=1S/C17H19NO2.BrH/c1-18-8-7-13-9-16(19)17(20)10-14(13)15(11-18)12-5-3-2-4-6-12;/h2-6,9-10,15,19-20H,7-8,11H2,1H3;1H
• InChIKey: KWTPHNVUAVFKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
• IUPAC传统名: 3-methyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide
• 别名: 7,8-dihydroxy-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide; SKF-75670 hydrobromide

登记号

• MDL号: MFCD11045981
• PubChem SID: 162247849; 24278700
• PubChem CID: 173870

理论计算性质

• Acid pKa: 9.817602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.10908768
• LogD (pH = 7.4): 1.4313691
• Log P: 2.5870154
• 摩尔折射率: 81.1937 cm^3
• 极化性: 30.987368 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: soluble12 mg/mL; H2O: insoluble
• 外观: 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

药理学性质

• 相关基因信息: human ... DRD1(1812)

产品相关信息

• 纯度: >98% (HPLC)
• Empirical Formula (Hill Notation): C17H19NO2 · HBr

详细说明

Sigma Aldrich - S2941

Biochem/physiol Actions
Atypical D1 dopamine receptor agonist. Displays antagonist activity in vitro and agonist activity in vivo.