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

• ChemBase ID: 61694
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: n12c(nccc1=O)cccc2
• Canonical SMILES: O=c1ccnc2n1cccc2
• InChI: InChI=1S/C8H6N2O/c11-8-4-5-9-7-3-1-2-6-10(7)8/h1-6H
• InChIKey: NYJWYCAHJRGKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23443-10-9
• MDL Number: MFCD07434961
• PubChem SID: 162027435
• PubChem CID: 354785

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.53805304
• LogD (pH = 7.4): 0.5380661
• Log P: 0.53806627
• Molar Refractivity: 42.9291 cm^3
• Polarizability: 15.221265 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%