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

• ChemBase ID: 65892
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c1cnc(c2c1c(=O)[nH]cn2)OC
• Canonical SMILES: COc1nccc2c1nc[nH]c2=O
• InChI: InChI=1S/C8H7N3O2/c1-13-8-6-5(2-3-9-8)7(12)11-4-10-6/h2-4H,1H3,(H,10,11,12)
• InChIKey: UAVYDZAGFTYRPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3H,4H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 8-methoxy-3H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 8-Methoxypyrido[3,4-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD21648261
• PubChem SID: 162031631
• PubChem CID: 71299200

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.979232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.056291983
• LogD (pH = 7.4): -0.057149738
• Log P: -0.056144368
• Molar Refractivity: 47.5192 cm^3
• Polarizability: 16.682487 Å^3
• Polar Surface Area: 63.58 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%