6-methyl-2,4-dioxo-3-phenyl-1H,2H,3H,4H-furo[2,3-d]pyrimidine-5-carboxylic acid

• ChemBase ID: 273242
• Molecular Formular: C14H10N2O5
• Molecular Mass: 286.2396
• Monoisotopic Mass: 286.05897143
• SMILES: c12c([nH]c(=O)n(c1=O)c1ccccc1)oc(c2C(=O)O)C
• Canonical SMILES: OC(=O)c1c(C)oc2c1c(=O)n(c(=O)[nH]2)c1ccccc1
• InChI: InChI=1S/C14H10N2O5/c1-7-9(13(18)19)10-11(21-7)15-14(20)16(12(10)17)8-5-3-2-4-6-8/h2-6H,1H3,(H,15,20)(H,18,19)
• InChIKey: GABCLIBSJZIMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,4-dioxo-3-phenyl-1H,2H,3H,4H-furo[2,3-d]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 6-methyl-2,4-dioxo-3-phenyl-1H-furo[2,3-d]pyrimidine-5-carboxylic acid
• Synonyms: 6-methyl-2,4-dioxo-3-phenyl-1H,2H,3H,4H-furo[2,3-d]pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD18483298
• PubChem SID: 164329152
• PubChem CID: 52908281

CALCULATED PROPERTIES

• Acid pKa: 4.005936
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21106404
• LogD (pH = 7.4): -1.4731537
• Log P: 1.7152629
• Molar Refractivity: 72.623 cm^3
• Polarizability: 26.363367 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 2.996

Product Information

• Purity: 95%