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

• ChemBase ID: 250136
• Molecular Formular: C9H8N2O4
• Molecular Mass: 208.17082
• Monoisotopic Mass: 208.04840675
• SMILES: c12c(ncn(c2=O)C)oc(c1C(=O)O)C
• Canonical SMILES: OC(=O)c1c(C)oc2c1c(=O)n(cn2)C
• InChI: InChI=1S/C9H8N2O4/c1-4-5(9(13)14)6-7(15-4)10-3-11(2)8(6)12/h3H,1-2H3,(H,13,14)
• InChIKey: SIWTYGNZDXWHIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339362
• PubChem SID: 164306046
• PubChem CID: 7130694

CALCULATED PROPERTIES

• Acid pKa: 4.6952643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83207726
• LogD (pH = 7.4): -2.609912
• Log P: 0.03509862
• Molar Refractivity: 51.9687 cm^3
• Polarizability: 18.021288 Å^3
• Polar Surface Area: 83.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.07

Product Information

• Purity: 95%