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

• ChemBase ID: 247531
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: c12c(ncn(c2=O)CC)oc(c1C(=O)O)C
• Canonical SMILES: CCn1cnc2c(c1=O)c(C(=O)O)c(o2)C
• InChI: InChI=1S/C10H10N2O4/c1-3-12-4-11-8-7(9(12)13)6(10(14)15)5(2)16-8/h4H,3H2,1-2H3,(H,14,15)
• InChIKey: UNZNYFNDJADMFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09880378
• PubChem SID: 164303441
• PubChem CID: 33699472

CALCULATED PROPERTIES

• Acid pKa: 4.6952553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4752778
• LogD (pH = 7.4): -2.2531126
• Log P: 0.39190656
• Molar Refractivity: 56.7173 cm^3
• Polarizability: 19.829689 Å^3
• Polar Surface Area: 83.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.559

Product Information

• Purity: 95%