3-(3-methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

• ChemBase ID: 114459
• Molecular Formular: C12H10N2O5
• Molecular Mass: 262.2182
• Monoisotopic Mass: 262.05897143
• SMILES: n1(c(=O)c(c[nH]c1=O)C(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(=O)[nH]cc(c1=O)C(=O)O
• InChI: InChI=1S/C12H10N2O5/c1-19-8-4-2-3-7(5-8)14-10(15)9(11(16)17)6-13-12(14)18/h2-6H,1H3,(H,13,18)(H,16,17)
• InChIKey: PQGUTPWVWHHQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 1-(3-methoxyphenyl)-2,6-dioxo-3H-pyrimidine-5-carboxylic acid
• Synonyms: 3-(3-methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD21091643
• PubChem SID: 162100640
• PubChem CID: 52903502

CALCULATED PROPERTIES

• Acid pKa: 2.8021412
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1838257
• LogD (pH = 7.4): -3.0387414
• Log P: 0.45591533
• Molar Refractivity: 63.1811 cm^3
• Polarizability: 24.140417 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.307

Product Information

• Purity: 95%