3-(4-fluorophenyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid

• ChemBase ID: 258007
• Molecular Formular: C15H9FN2O4
• Molecular Mass: 300.2413632
• Monoisotopic Mass: 300.054635
• SMILES: n1(c(=O)[nH]c2c(c1=O)ccc(C(=O)O)c2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(=O)[nH]c2c(c1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C15H9FN2O4/c16-9-2-4-10(5-3-9)18-13(19)11-6-1-8(14(20)21)7-12(11)17-15(18)22/h1-7H,(H,17,22)(H,20,21)
• InChIKey: FZNWVGOEEMYTLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
• Synonyms: 3-(4-fluorophenyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid

Database IDs

• MDL Number: MFCD09049955
• PubChem SID: 164313917
• PubChem CID: 3297407

CALCULATED PROPERTIES

• Acid pKa: 3.5249178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46115497
• LogD (pH = 7.4): -0.9393396
• Log P: 2.4288669
• Molar Refractivity: 75.923 cm^3
• Polarizability: 27.374487 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 397 - 399°C
• Hydrophobicity(logP): 3.767

Product Information

• Purity: 95%