2-methyl-6H,7H-[1,3]oxazolo[5,4-d]pyrimidin-7-one

• ChemBase ID: 143871
• Molecular Formular: C6H5N3O2
• Molecular Mass: 151.1228
• Monoisotopic Mass: 151.03817642
• SMILES: Cc1nc2c(=O)[nH]cnc2o1
• Canonical SMILES: Cc1oc2c(n1)c(=O)[nH]cn2
• InChI: InChI=1S/C6H5N3O2/c1-3-9-4-5(10)7-2-8-6(4)11-3/h2H,1H3,(H,7,8,10)
• InChIKey: VHNKDSNYFRHJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6H,7H-[1,3]oxazolo[5,4-d]pyrimidin-7-one
• IUPAC Traditional name: 2-methyl-6H-[1,3]oxazolo[5,4-d]pyrimidin-7-one
• Synonyms: 2-Methyl[1,3]oxazolo[5,4-d]pyrimidin-7(6H)-one; 2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7(6H)-one

Database IDs

• CAS Number: 27433-55-2
• MDL Number: MFCD20502594; MFCD08694545
• PubChem SID: 162238088
• PubChem CID: 281136

CALCULATED PROPERTIES

• Acid pKa: 8.570972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7354874
• LogD (pH = 7.4): -0.76018304
• Log P: -0.73516077
• Molar Refractivity: 36.9308 cm^3
• Polarizability: 12.916182 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H5N3O2

DETAILS

Sigma Aldrich - CBR00396

Other Notes
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Legal Information
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