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

• ChemBase ID: 63366
• Molecular Formular: C7H5N3O
• Molecular Mass: 147.1341
• Monoisotopic Mass: 147.0432618
• SMILES: c12ncccc1c(=O)[nH]cn2
• Canonical SMILES: O=c1[nH]cnc2c1cccn2
• 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: 3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3H-pyrido[2,3-d]pyrimidin-4-one
• Synonyms: Pyrido[2,3-d]pyrimidin-4(H)-one; pyrido[2,3-d]pyrimidin-4(3H)-one

Database IDs

• CAS Number: 24410-19-3
• MDL Number: MFCD01219550
• PubChem SID: 162029105
• PubChem CID: 5360764

CALCULATED PROPERTIES

• Acid pKa: 9.702797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10150039
• LogD (pH = 7.4): 0.0996163
• Log P: 0.10152689
• Molar Refractivity: 41.056 cm^3
• Polarizability: 14.128671 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Partition Coefficient: -0.327
• Hydrophobicity(logP): -0.68

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%