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

• ChemBase ID: 39813
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: C1(=CC(NC(=O)N1)c1c2c(ccc1)cccc2)C(=O)O
• Canonical SMILES: O=C1NC(=CC(N1)c1cccc2c1cccc2)C(=O)O
• InChI: InChI=1S/C15H12N2O3/c18-14(19)13-8-12(16-15(20)17-13)11-7-3-5-9-4-1-2-6-10(9)11/h1-8,12H,(H,18,19)(H2,16,17,20)
• InChIKey: VYKSQCXDJUBCKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03425708
• PubChem SID: 161003120
• PubChem CID: 2763322

CALCULATED PROPERTIES

• Acid pKa: 4.248904
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.21172763
• LogD (pH = 7.4): -1.5153489
• Log P: 1.4842436
• Molar Refractivity: 73.8534 cm^3
• Polarizability: 28.91403 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250 °C; 248-250°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%