2-[4-(4-methoxyphenyl)-6-oxo-1,6-dihydropyrimidin-1-yl]acetic acid

• ChemBase ID: 114156
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: n1(c(=O)cc(nc1)c1ccc(cc1)OC)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1ncn(c(=O)c1)CC(=O)O
• InChI: InChI=1S/C13H12N2O4/c1-19-10-4-2-9(3-5-10)11-6-12(16)15(8-14-11)7-13(17)18/h2-6,8H,7H2,1H3,(H,17,18)
• InChIKey: VSQDWBNJNHHUJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methoxyphenyl)-6-oxo-1,6-dihydropyrimidin-1-yl]acetic acid
• IUPAC Traditional name: [4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetic acid
• Synonyms: [4-(4-methoxyphenyl)-6-oxopyrimidin-1(6{H})-yl]acetic acid

Database IDs

• MDL Number: MFCD16652660
• PubChem SID: 162099410
• PubChem CID: 33676041

CALCULATED PROPERTIES

• Acid pKa: 3.4061892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7993301
• LogD (pH = 7.4): -3.1177053
• Log P: 0.28410998
• Molar Refractivity: 67.9868 cm^3
• Polarizability: 25.495213 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.712

Product Information

• Purity: 95+%