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

• ChemBase ID: 66053
• Molecular Formular: C7H5N3O
• Molecular Mass: 147.1341
• Monoisotopic Mass: 147.0432618
• SMILES: c12c(=O)[nH]cnc1cncc2
• Canonical SMILES: O=c1[nH]cnc2c1ccnc2
• InChI: InChI=1S/C7H5N3O/c11-7-5-1-2-8-3-6(5)9-4-10-7/h1-4H,(H,9,10,11)
• InChIKey: QMOPAFMMLWUTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H,4H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 3H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 3H,4H-Pyrido[3,4-d]pyrimidin-4-one; 3,4-Dihydropyrido[3,4-d]pyrimidin-4-one

Database IDs

• CAS Number: 19178-25-7
• MDL Number: MFCD09999183
• PubChem SID: 162031792
• PubChem CID: 590102

CALCULATED PROPERTIES

• Acid pKa: 10.094959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49371475
• LogD (pH = 7.4): -0.49369228
• Log P: -0.49293062
• Molar Refractivity: 40.7425 cm^3
• Polarizability: 14.123811 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 320 (dec) °C; 320°C(dec)
• Hydrophobicity(logP): -0.68

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95%; 95+%