1H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 286782
• Molecular Formular: C7H5N3O
• Molecular Mass: 147.1341
• Monoisotopic Mass: 147.0432618
• SMILES: c1ccc2c(n1)[nH]cnc2=O
• Canonical SMILES: O=c1nc[nH]c2c1cccn2
• InChI: InChI=1S/C7H5N3O/c11-7-5-2-1-3-8-6(5)9-4-10-7/h1-4H,(H,8,9,10,11)
• InChIKey: XKEBMWRWBWRQAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 1H-pyrido[2,3-d]pyrimidin-4-one
• Synonyms: Pyrido[2,3-d]pyrimidin-4(1H)-one

Database IDs

• CAS Number: 24410-19-3
• MDL Number: MFCD08234707
• PubChem SID: 180672313
• PubChem CID: 5360764

CALCULATED PROPERTIES

• Acid pKa: 7.6543365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59700525
• LogD (pH = 7.4): 0.42412785
• Log P: 0.6191377
• Molar Refractivity: 40.6226 cm^3
• Polarizability: 14.323708 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%