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

• ChemBase ID: 241220
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: c1(=O)[nH]c(nc2c1ccnc2)C
• Canonical SMILES: Cc1nc2cnccc2c(=O)[nH]1
• InChI: InChI=1S/C8H7N3O/c1-5-10-7-4-9-3-2-6(7)8(12)11-5/h2-4H,1H3,(H,10,11,12)
• InChIKey: ZZGGQKRBGZEHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3H,4H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-methyl-3H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-methyl-3H,4H-pyrido[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD18836871
• PubChem SID: 164297130
• PubChem CID: 13586345

CALCULATED PROPERTIES

• Acid pKa: 9.850524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44575137
• LogD (pH = 7.4): -0.4455079
• Log P: -0.44423193
• Molar Refractivity: 45.233 cm^3
• Polarizability: 15.952962 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 - 299°C
• Hydrophobicity(logP): -0.181

Product Information

• Purity: 95%