3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 271491
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: c12c(nc[nH]c1=O)NCCC2
• Canonical SMILES: O=c1[nH]cnc2c1CCCN2
• InChI: InChI=1S/C7H9N3O/c11-7-5-2-1-3-8-6(5)9-4-10-7/h4H,1-3H2,(H2,8,9,10,11)
• InChIKey: YJIRCOHLVHBXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-4-one
• Synonyms: 3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD18380603
• PubChem SID: 164327401
• PubChem CID: 373195

CALCULATED PROPERTIES

• Acid pKa: 11.585242
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.26503956
• LogD (pH = 7.4): -0.25990665
• Log P: -0.25981534
• Molar Refractivity: 49.7963 cm^3
• Polarizability: 15.030313 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): -0.085

Product Information

• Purity: 95%