6-(4-methoxyphenyl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase ID: 39815
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: C1(=CC(NC(=O)N1)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C1NC(=O)NC(=C1)C(=O)O
• InChI: InChI=1S/C12H12N2O4/c1-18-8-4-2-7(3-5-8)9-6-10(11(15)16)14-12(17)13-9/h2-6,9H,1H3,(H,15,16)(H2,13,14,17)
• InChIKey: ADWNJWMAZQJMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-(4-methoxyphenyl)-2-oxo-3,6-dihydro-1H-pyrimidine-4-carboxylic acid
• Synonyms: 6-(4-Methoxyphenyl)-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid

Database IDs

• MDL Number: MFCD02571867
• PubChem SID: 161003122
• PubChem CID: 2766016

CALCULATED PROPERTIES

• Acid pKa: 3.6184096
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5404998
• LogD (pH = 7.4): -2.9994316
• Log P: 0.33709568
• Molar Refractivity: 63.8664 cm^3
• Polarizability: 24.011734 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226 °C; 224-226°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%