2-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 121029
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: n12c(nc(cc1=O)O)cccc2
• Canonical SMILES: Oc1cc(=O)n2c(n1)cccc2
• InChI: InChI=1S/C8H6N2O2/c11-7-5-8(12)10-4-2-1-3-6(10)9-7/h1-5,11H
• InChIKey: VVAVOWMMXLKTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-hydroxypyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• MDL Number: MFCD00461714
• PubChem SID: 162215382
• PubChem CID: 249592

CALCULATED PROPERTIES

• Molar Refractivity: 54.2076 cm^3
• Polarizability: 15.870549 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 7.83904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67206335
• LogD (pH = 7.4): 0.53931785
• Log P: 0.6740478

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.713

Product Information

• Purity: 95%