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

• ChemBase ID: 249981
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: c12c(oc(c1C(=O)OCC)C)nc[nH]c2=O
• Canonical SMILES: CCOC(=O)c1c(C)oc2c1c(=O)[nH]cn2
• InChI: InChI=1S/C10H10N2O4/c1-3-15-10(14)6-5(2)16-9-7(6)8(13)11-4-12-9/h4H,3H2,1-2H3,(H,11,12,13)
• InChIKey: AHMZKPGQSMMFKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07329904
• PubChem SID: 164305891
• PubChem CID: 4962837

CALCULATED PROPERTIES

• Acid pKa: 9.263955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51405764
• LogD (pH = 7.4): 0.5089017
• Log P: 0.5141246
• Molar Refractivity: 56.5897 cm^3
• Polarizability: 20.061918 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.11

Product Information

• Purity: 95%