2-(aminomethyl)-6-methylpyrimidin-4-ol hydrochloride

• ChemBase ID: 815481
• Molecular Formular: C6H10ClN3O
• Molecular Mass: 175.6161
• Monoisotopic Mass: 175.05123964
• SMILES: Cl.c1c(nc(nc1C)CN)O
• Canonical SMILES: NCc1nc(C)cc(n1)O.Cl
• InChI: InChI=1S/C6H9N3O.ClH/c1-4-2-6(10)9-5(3-7)8-4;/h2H,3,7H2,1H3,(H,8,9,10);1H
• InChIKey: LYLNRHUZPFVPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-6-methylpyrimidin-4-ol hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)-6-methylpyrimidin-4-ol hydrochloride
• Synonyms: 2-(aminomethyl)-6-methylpyrimidin-4-ol hydrochloride

Database IDs

• CAS Number: 5993-95-3

CALCULATED PROPERTIES

• Acid pKa: 11.900374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6916857
• LogD (pH = 7.4): -0.10788457
• Log P: 0.19288197
• Molar Refractivity: 37.5923 cm^3
• Polarizability: 14.288882 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%