6-methyl-4-oxo-3H,4H-furo[2,3-d]pyrimidine-5-carboxylic acid

• ChemBase ID: 247333
• Molecular Formular: C8H6N2O4
• Molecular Mass: 194.14424
• Monoisotopic Mass: 194.03275668
• SMILES: c12c(oc(c1C(=O)O)C)nc[nH]c2=O
• Canonical SMILES: OC(=O)c1c(C)oc2c1c(=O)[nH]cn2
• InChI: InChI=1S/C8H6N2O4/c1-3-4(8(12)13)5-6(11)9-2-10-7(5)14-3/h2H,1H3,(H,12,13)(H,9,10,11)
• InChIKey: FUUXILGTYMNJST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-3H,4H-furo[2,3-d]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylic acid
• Synonyms: 6-methyl-4-oxo-3,4-dihydrofuro[2,3-d]pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD06655414
• PubChem SID: 164303243
• PubChem CID: 4962030

CALCULATED PROPERTIES

• Acid pKa: 4.6954594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0556189
• LogD (pH = 7.4): -2.8368447
• Log P: -0.18857744
• Molar Refractivity: 47.072 cm^3
• Polarizability: 16.219177 Å^3
• Polar Surface Area: 91.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.228

Product Information

• Purity: 95%