2-benzyl-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid

• ChemBase ID: 797010
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: c1c(nc([nH]c1=O)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(=O)[nH]c(n1)Cc1ccccc1
• InChI: InChI=1S/C12H10N2O3/c15-11-7-9(12(16)17)13-10(14-11)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,17)(H,13,14,15)
• InChIKey: ITQOLQHEPHAYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-benzyl-6-oxo-1H-pyrimidine-4-carboxylic acid
• Synonyms: 2-Benzyl-6-oxo-1,6-dihydropyriMidine-4-carboxylic acid

Database IDs

• CAS Number: 896939-16-5

CALCULATED PROPERTIES

• Acid pKa: 3.142282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3791585
• LogD (pH = 7.4): -2.5564206
• Log P: 0.95288235
• Molar Refractivity: 61.3769 cm^3
• Polarizability: 22.88819 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%