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

• ChemBase ID: 105153
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: NC(=N)N1CC(O)c2c(C1)cccc2
• Canonical SMILES: NC(=N)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C10H13N3O/c11-10(12)13-5-7-3-1-2-4-8(7)9(14)6-13/h1-4,9,14H,5-6H2,(H3,11,12)
• InChIKey: AKFURXZANOMQBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboximidamide
• IUPAC Traditional name: 4-hydroxydebrisoquine
• Synonyms: 3,4-Dihydro-4-hydroxy-2(1H)-isoquinolinecarboximidamide-13C,15N2 Hemisulfate; rac 4-Hydroxydebrisoquine-13C,15N2 Hemisulfate; 3,4-Dihydro-4-hydroxy-2(1H)-isoquinolinecarboximidamide Hemisulfate; rac 4-Hydroxydebrisoquine Hemisulfate; (±)-4-HYDROXYDEBRISOQUIN

Database IDs

• CAS Number: 59333-79-8; 62580-84-1
• PubChem SID: 162091862
• PubChem CID: 107669

CALCULATED PROPERTIES

• Acid pKa: 14.0402975
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.267318
• LogD (pH = 7.4): -2.2650676
• Log P: 0.0596559
• Molar Refractivity: 65.0578 cm^3
• Polarizability: 20.574486 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Water
• Apperance: Pale-Yellow Solid; White Solid
• Melting Point: 255-260°C; 264-266°C; 269-273°C

Safety Information

• Storage Condition: -20°C Freezer; -20°C Freezer, Under inert atmosphere; Room Temperature (15-30°C)

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02158932

Purity: 99%
Metabolite of debrisoquin. Also an indicator for cytochrome p-450 polymorphism.

Toronto Research Chemicals - H933875

A metabolite of Debrisoquine Sulfate, a potent antihypertenvise agent.

Toronto Research Chemicals - H933877

A labelled metabolite of Debrisoquine Sulfate, a potent antihypertenvise agent.

REFERENCES

• Idle, J.R., et al., Br. J. Clin. Pharmacol. , 7257 (1979).
• Guengerich, F.P., Trends Pharmacol. Sci. , 10 : 107 (1989).
• Idle, J.R., et al.: Br. J. Clin. Pharmacol., 7, 257 (1979).
• Idle, J.R., et al.: Br. J. Clin. Pharmacol., 7, 257 (1979)