6-(2,5-dimethoxyphenyl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase ID: 39806
• Molecular Formular: C13H14N2O5
• Molecular Mass: 278.26066
• Monoisotopic Mass: 278.09027156
• SMILES: C1(=CC(NC(=O)N1)c1c(ccc(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1C1NC(=O)NC(=C1)C(=O)O)OC
• InChI: InChI=1S/C13H14N2O5/c1-19-7-3-4-11(20-2)8(5-7)9-6-10(12(16)17)15-13(18)14-9/h3-6,9H,1-2H3,(H,16,17)(H2,14,15,18)
• InChIKey: HNWCQBBEAZICEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dimethoxyphenyl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-(2,5-dimethoxyphenyl)-2-oxo-3,6-dihydro-1H-pyrimidine-4-carboxylic acid
• Synonyms: 6-(2,5-Dimethoxyphenyl)-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid

Database IDs

• MDL Number: MFCD02571865
• PubChem SID: 161003113
• PubChem CID: 2766011

CALCULATED PROPERTIES

• Acid pKa: 3.6323347
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6847311
• LogD (pH = 7.4): -3.1520576
• Log P: 0.1794244
• Molar Refractivity: 70.3296 cm^3
• Polarizability: 26.563412 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245 (dec) °C; 243-245°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%