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

• ChemBase ID: 287799
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: O=c1c2cnccc2nc(C)[nH]1
• Canonical SMILES: Cc1nc2ccncc2c(=O)[nH]1
• InChI: InChI=1S/C8H7N3O/c1-5-10-7-2-3-9-4-6(7)8(12)11-5/h2-4H,1H3,(H,10,11,12)
• InChIKey: QFIRLJWKTODOBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16952-45-7; 218954-77-9
• MDL Number: MFCD17215189
• PubChem SID: 180673330
• PubChem CID: 15133920

CALCULATED PROPERTIES

• Acid pKa: 9.713058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4466005
• LogD (pH = 7.4): -0.44592547
• Log P: -0.44423193
• Molar Refractivity: 45.233 cm^3
• Polarizability: 15.951536 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%