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

• ChemBase编号: 165485
• 分子式: C10H13N3
• 平均质量: 178.20979263
• 单一同位素质量: 178.10837206
• SMILES: c1ccc2c(c1)CN(CC2)[13C](=[15NH])[15NH2]
• Canonical SMILES: [15NH2][13C](=[15NH])N1CCc2c(C1)cccc2
• InChI: InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)/i10+1,11+1,12+1
• InChIKey: JWPGJSVJDAJRLW-OVOUXGLMSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,3,4-tetrahydroisoquinoline-2-(^1^5N₂)carboximidamide
• IUPAC传统名: 3,4-dihydro-1H-isoquinoline-2-(^1^5N₂)carboximidamide
• 别名: 3,4-Dihydro-2(1H)-isoquinolinecarboximidamide-13C,15N2 Hemisulfate; Debrisoquine-13C,15N2 Hemisulfate; Isocaramidine-13C,15N2 Hemisulfate; Debrisoquin-13C,15N2 Hemisulfate

登记号

• PubChem SID: 162259618
• PubChem CID: 45038785

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.348339
• LogD (pH = 7.4): -1.347392
• Log P: 1.067108
• 摩尔折射率: 63.8503 cm^3
• 极化性: 19.882635 Å^3
• 极化表面积: 53.11 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: Methanol; Water
• 外观: White Solid
• 熔点: 272-276°C

详细说明

Toronto Research Chemicals - D208702

Antihypertensive.

参考文献

• Abrams, et al.: J. New Drugs, 4, 268 (1964)
• Medina, et al.: Biochem. Pharmacol., 18, 891 (1964)
• Goldenthal, E.I., Toxicol. Appl. Pharmacol., 18, 185 (1964)