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

• ChemBase ID: 258852
• Molecular Formular: C15H9FN2O4
• Molecular Mass: 300.2413632
• Monoisotopic Mass: 300.054635
• SMILES: n1(c(=O)[nH]c2c(c1=O)ccc(C(=O)O)c2)c1c(F)cccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(=O)n(c2=O)c1ccccc1F
• InChI: InChI=1S/C15H9FN2O4/c16-10-3-1-2-4-12(10)18-13(19)9-6-5-8(14(20)21)7-11(9)17-15(18)22/h1-7H,(H,17,22)(H,20,21)
• InChIKey: XLXXNSUJHRHCIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046534
• PubChem SID: 164314762
• PubChem CID: 16774159

CALCULATED PROPERTIES

• Acid pKa: 3.5242617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46052364
• LogD (pH = 7.4): -0.9395559
• Log P: 2.4288669
• Molar Refractivity: 75.923 cm^3
• Polarizability: 27.375809 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 343 - 345°C
• Hydrophobicity(logP): 3.767

Product Information

• Purity: 95%