8-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboximidamide

• ChemBase编号: 170360
• 分子式: C10H13N3O
• 平均质量: 191.22972
• 单一同位素质量: 191.10586205
• SMILES: c1cc(c2c(c1)CCN(C2)C(=N)N)O
• Canonical SMILES: NC(=N)N1CCc2c(C1)c(O)ccc2
• InChI: InChI=1S/C10H13N3O/c11-10(12)13-5-4-7-2-1-3-9(14)8(7)6-13/h1-3,14H,4-6H2,(H3,11,12)
• InChIKey: GNHPFQJFGPVJNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboximidamide
• IUPAC传统名: 8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
• 别名: 3,4-Dihydro-8-hydroxy-2(1H)-Isoquinolinecarboximidamide; 8-Hydroxy Debrisoquin

登记号

• CAS号: 46286-45-7
• PubChem SID: 164226270
• PubChem CID: 162552

理论计算性质

• Acid pKa: 8.564511
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6096827
• LogD (pH = 7.4): -0.71745366
• Log P: 0.41184816
• 摩尔折射率: 65.8312 cm^3
• 极化性: 20.488228 Å^3
• 极化表面积: 73.34 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: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 283-286°C (dec.)

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - H918500

A metabolite of Debrisoquin.

参考文献

• Borgman, R.J., et al.: J. Med. Chem., 16, 630 (1973)
• Sadeque, A., et al.: Drug Metab. Dispos., 20, 832 (1973)
• Lightfoot, T., et al.: Xenobiotica, 30, 219 (1973)