1H,6H,7H,8H,9H-imidazo[4,5-h]isoquinoline hydrochloride

• ChemBase编号: 178364
• 分子式: C10H12ClN3
• 平均质量: 209.67538
• 单一同位素质量: 209.07197508
• SMILES: N1CCc2c(C1)c1c(cc2)nc[nH]1.Cl
• Canonical SMILES: C1NCCc2c1c1[nH]cnc1cc2.Cl
• InChI: InChI=1S/C10H11N3.ClH/c1-2-9-10(13-6-12-9)8-5-11-4-3-7(1)8;/h1-2,6,11H,3-5H2,(H,12,13);1H
• InChIKey: HFTDDJYMIQIPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H,6H,7H,8H,9H-imidazo[4,5-h]isoquinoline hydrochloride
• IUPAC传统名: 1H,6H,7H,8H,9H-imidazo[4,5-h]isoquinoline hydrochloride
• 别名: 2-(1,2,6,7-tetrahydro-8H-indeno[5,4-b]furan-8-ylidene)acetonitrile; (1,2,6,7,-Tetrahydro-8H-indeno[5,4-b]furan-8-ylidene)acetonitrile

登记号

• CAS号: 221530-44-5
• PubChem SID: 164234274
• PubChem CID: 45264226

理论计算性质

• Acid pKa: 12.094775
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.6871018
• LogD (pH = 7.4): -1.1072003
• Log P: 0.85774136
• 摩尔折射率: 51.5261 cm^3
• 极化性: 20.924797 Å^3
• 极化表面积: 40.71 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; Dichloromethane; Ethyl Acetate
• 外观: White Solid
• 熔点: 149-151°C

详细说明

Toronto Research Chemicals - T293730

Ramelteon intermediate. An indenofuran as intermediate for pharmaceuticals for treatment of sleep disorder.

参考文献

• Fourmaintraux, E., et al.: Bioorg. Med. Chem., 6, 9 (1998)
• Paul, P., et al.: J. Pharmacol. Exp. Ther., 290, 334 (1998)
• Nosjean, O., et al.: J. Biol. Chem., 275, 31311 (1998)