3-(4-fluorophenyl)-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid

• ChemBase ID: 237240
• Molecular Formular: C15H9FN2O3S
• Molecular Mass: 316.3069632
• Monoisotopic Mass: 316.03179138
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)O)c2)S)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(S)nc2c(c1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C15H9FN2O3S/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: DMTJRAMZAUQCGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-4-oxo-2-sulfanylquinazoline-7-carboxylic acid
• Synonyms: 3-(4-fluorophenyl)-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid

Database IDs

• MDL Number: MFCD03030064
• PubChem SID: 164293150
• PubChem CID: 3324451

CALCULATED PROPERTIES

• Acid pKa: 3.4576013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2524546
• LogD (pH = 7.4): -0.946193
• Log P: 3.4422712
• Molar Refractivity: 82.8051 cm^3
• Polarizability: 29.911716 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.925

Product Information

• Purity: 95%