5-methyl-4-oxo-4H,5H-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid

• ChemBase ID: 35768
• Molecular Formular: C7H5N3O4
• Molecular Mass: 195.1323
• Monoisotopic Mass: 195.02800566
• SMILES: c12c(noc2ncn(c1=O)C)C(=O)O
• Canonical SMILES: OC(=O)c1noc2c1c(=O)n(cn2)C
• InChI: InChI=1S/C7H5N3O4/c1-10-2-8-5-3(6(10)11)4(7(12)13)9-14-5/h2H,1H3,(H,12,13)
• InChIKey: UCEPHUOIZFUAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-oxo-4H,5H-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid
• Synonyms: 5-methyl-4-oxo-4,5-dihydroisoxazolo[5,4-d]pyrimidine-3-carboxylic acid; 5-Methyl-4-oxo-4,5-dihydroisoxazolo-[5,4-d]pyrimidine-3-carboxylic acid

Database IDs

• CAS Number: 1104927-34-5
• MDL Number: MFCD12027392
• PubChem SID: 160999075
• PubChem CID: 25219806

CALCULATED PROPERTIES

• Acid pKa: 4.4690557
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6225497
• LogD (pH = 7.4): -3.388146
• Log P: -0.5543125
• Molar Refractivity: 45.3756 cm^3
• Polarizability: 15.523014 Å^3
• Polar Surface Area: 96.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false