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

• ChemBase ID: 38296
• Molecular Formular: C10H14ClN3O
• Molecular Mass: 227.69066
• Monoisotopic Mass: 227.08253976
• SMILES: c1ccc2c(c1)CN(CC2O)C(=N)N.Cl
• Canonical SMILES: NC(=N)N1CC(O)c2c(C1)cccc2.Cl
• InChI: InChI=1S/C10H13N3O.ClH/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);1H
• InChIKey: HUSNRGZCCQPWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboximidamide hydrochloride
• IUPAC Traditional name: 4-hydroxydebrisoquine hydrochloride
• Synonyms: 4-Hydroxydebrisoquin hydrochloride

Database IDs

• MDL Number: MFCD09839793
• PubChem SID: 161001603
• PubChem CID: 46737190

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false