2-(hydroxymethyl)-7-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 255909
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n12c(nc(cc1=O)CO)ccc(c2)C
• Canonical SMILES: OCc1cc(=O)n2c(n1)ccc(c2)C
• InChI: InChI=1S/C10H10N2O2/c1-7-2-3-9-11-8(6-13)4-10(14)12(9)5-7/h2-5,13H,6H2,1H3
• InChIKey: HQOACMLLEHXPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-7-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-(hydroxymethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-(hydroxymethyl)-7-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• MDL Number: MFCD08442772
• PubChem SID: 164311819
• PubChem CID: 16769569

CALCULATED PROPERTIES

• Acid pKa: 14.480822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.063410796
• LogD (pH = 7.4): -0.06340976
• Log P: -0.06340971
• Molar Refractivity: 54.5739 cm^3
• Polarizability: 19.5364 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): -0.912

Product Information

• Purity: 95%