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

• ChemBase编号: 131242
• 分子式: C16H17BrClNO2
• 平均质量: 370.66868
• 单一同位素质量: 369.01311847
• SMILES: c1ccc(cc1)[C@H]1CNCCc2c1cc(c(c2Cl)O)O.Br
• Canonical SMILES: Oc1c(O)cc2c(c1Cl)CCNC[C@@H]2c1ccccc1.Br
• InChI: InChI=1S/C16H16ClNO2.BrH/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20;/h1-5,8,13,18-20H,6-7,9H2;1H/t13-;/m1./s1
• InChIKey: RMIJGBMRNYUZRG-BTQNPOSSSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
• IUPAC传统名: (1R)-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
• 别名: R-(+)-6-Chloro-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide; R(+)-SKF-81297 hydrobromide

登记号

• CAS号: 253446-15-0
• MDL号: MFCD00671792
• PubChem SID: 162225520; 24899496
• PubChem CID: 16219952

理论计算性质

• Acid pKa: 8.121014
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.26194495
• LogD (pH = 7.4): 1.5638976
• Log P: 2.2646222
• 摩尔折射率: 80.7038 cm^3
• 极化性: 31.021591 Å^3
• 极化表面积: 52.49 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: soluble; H2O: soluble6 mg/mL
• 外观: white to off-white solid
• 比旋光度: [α]22/D +15.14°, c = 0.52 in DMF(lit.)

安全信息

• 保存条件: desiccated; protect from light
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98% (HPLC)

详细说明

Sigma Aldrich - S179

Biochem/physiol Actions
R(+)-SKF-81297 hydrobromide is a selective D1 dopamine receptor agonist.