(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase编号: 172394
• 分子式: C11H14ClN
• 平均质量: 195.68856
• 单一同位素质量: 195.08147713
• SMILES: c12cc(ccc1CCNC[C@@H]2C)Cl
• Canonical SMILES: Clc1ccc2c(c1)[C@@H](C)CNCC2
• InChI: InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1
• InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: lorcaserin
• 别名: (1R)-8-Chloro-2,3,4,5-tetrahydro-1-methyl-1H-3-benzazepine; (R)-8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine; Lorcaserin

登记号

• CAS号: 616202-92-7
• PubChem SID: 164228304
• PubChem CID: 11658860

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.39512655
• LogD (pH = 7.4): 0.2210465
• Log P: 2.829162
• 摩尔折射率: 56.647 cm^3
• 极化性: 22.035494 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl acetate
• 外观: Yellow Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - L469890

A novel selective 5-HT2C-receptor agonist for the treatment of obesity.

参考文献

• Pauli, M., et al.: Formulary, 45, 180 (2010)
• Ioannides-Demos, L.L., et al.: J. Obesity, 18, 179674 (2010)