8-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-(15N2)carboximidamide

• ChemBase编号: 170361
• 分子式: C10H13N3O
• 平均质量: 194.20919263
• 单一同位素质量: 194.10328668
• SMILES: c1cc(c2c(c1)CCN(C2)[13C](=[15NH])[15NH2])O
• Canonical SMILES: [15NH2][13C](=[15NH])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)/i10+1,11+1,12+1
• InChIKey: GNHPFQJFGPVJNU-OVOUXGLMSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-(^1^5N₂)carboximidamide
• IUPAC传统名: 8-hydroxy-3,4-dihydro-1H-isoquinoline-2-(^1^5N₂)carboximidamide
• 别名: 3,4-Dihydro-8-hydroxy-2(1H)-Isoquinolinecarboximidamide-13C,15N2; 8-Hydroxy Debrisoquin-13C,15N2

登记号

• PubChem SID: 164226271
• PubChem CID: 45039424

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

详细说明

Toronto Research Chemicals - H918502

A labelled metabolite of Debrisoquin.

参考文献

• Borgman, R.J., et al.: J. Med. Chem., 16, 630 (1973)