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

• ChemBase ID: 244865
• Molecular Formular: C11H11ClN2O4
• Molecular Mass: 270.66904
• Monoisotopic Mass: 270.04073452
• SMILES: c12c(nc([nH]c2=O)CCl)oc(c1C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)oc2c1c(=O)[nH]c(n2)CCl
• InChI: InChI=1S/C11H11ClN2O4/c1-3-17-11(16)7-5(2)18-10-8(7)9(15)13-6(4-12)14-10/h3-4H2,1-2H3,(H,13,14,15)
• InChIKey: KBXKAUKZZZRMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06382868
• PubChem SID: 164300775
• PubChem CID: 2474322

CALCULATED PROPERTIES

• Acid pKa: 8.691016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0999194
• LogD (pH = 7.4): 1.0810227
• Log P: 1.100167
• Molar Refractivity: 65.8334 cm^3
• Polarizability: 23.797306 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.146

Product Information

• Purity: 95%