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

• ChemBase编号: 129489
• 分子式: C18H21BrClNO2
• 平均质量: 398.72184
• 单一同位素质量: 397.0444186
• SMILES: Br.Clc1c2c(cc(O)c1O)C(c1cccc(c1)C)CN(CC2)C
• Canonical SMILES: CN1CCc2c(C(C1)c1cccc(c1)C)cc(c(c2Cl)O)O.Br
• InChI: InChI=1S/C18H20ClNO2.BrH/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19;/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3;1H
• InChIKey: FHYWNBUFNGHNCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
• IUPAC传统名: 6-chloro-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide
• 别名: SKF-83,959; 6-Chloro-7,8-dihydroxy-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide; SKF-83959 hydrobromide

登记号

• CAS号: 80751-85-5
• MDL号: MFCD03792727
• PubChem SID: 162223782; 24278699
• PubChem CID: 24278699; 11957685
• CHEMBL: 520992
• Chemspider ID: 10131933
• 维基百科标题: SKF-83,959

理论计算性质

• Acid pKa: 7.7880073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4919642
• LogD (pH = 7.4): 3.1562696
• Log P: 3.4567764
• 摩尔折射率: 91.0397 cm^3
• 极化性: 34.62634 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: >20 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): C18H20NClO2 · HBr

详细说明

Sigma Aldrich - S2816

Biochem/physiol Actions
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