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

• ChemBase ID: 165485
• Molecular Formular: C10H13N3
• Molecular Mass: 178.20979263
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinoline-2-(^1^5N₂)carboximidamide
• IUPAC Traditional name: 3,4-dihydro-1H-isoquinoline-2-(^1^5N₂)carboximidamide
• Synonyms: 3,4-Dihydro-2(1H)-isoquinolinecarboximidamide-13C,15N2 Hemisulfate; Debrisoquine-13C,15N2 Hemisulfate; Isocaramidine-13C,15N2 Hemisulfate; Debrisoquin-13C,15N2 Hemisulfate

Database IDs

• PubChem SID: 162259618
• PubChem CID: 45038785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.348339
• LogD (pH = 7.4): -1.347392
• Log P: 1.067108
• Molar Refractivity: 63.8503 cm^3
• Polarizability: 19.882635 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 272-276°C

DETAILS

Toronto Research Chemicals - D208702

Antihypertensive.

REFERENCES

• 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)