3-methyl-4H,5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one

• ChemBase ID: 309634
• Molecular Formular: C6H5N3O2
• Molecular Mass: 151.1228
• Monoisotopic Mass: 151.03817642
• SMILES: c12c(nc[nH]c1=O)onc2C
• Canonical SMILES: Cc1noc2c1c(=O)[nH]cn2
• InChI: InChI=1S/C6H5N3O2/c1-3-4-5(10)7-2-8-6(4)11-9-3/h2H,1H3,(H,7,8,10)
• InChIKey: KEKKJTWWTYIYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4H,5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one
• IUPAC Traditional name: 3-methyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one
• Synonyms: 3-methylisoxazolo[5,4-d]pyrimidin-4(5H)-one

Database IDs

• CAS Number: 68571-74-4
• MDL Number: MFCD20502905

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6901538
• LogD (pH = 7.4): -0.6980731
• Log P: -0.6900516
• Molar Refractivity: 38.1862 cm^3
• Polarizability: 12.913349 Å^3
• Polar Surface Area: 67.49 Å^2