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

• ChemBase ID: 239452
• Molecular Formular: C15H8ClFN2O3S
• Molecular Mass: 350.7520232
• Monoisotopic Mass: 349.99281903
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)O)c2)S)c1cc(c(cc1)F)Cl
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc(n(c2=O)c1ccc(c(c1)Cl)F)S
• InChI: InChI=1S/C15H8ClFN2O3S/c16-10-6-8(2-4-11(10)17)19-13(20)9-3-1-7(14(21)22)5-12(9)18-15(19)23/h1-6H,(H,18,23)(H,21,22)
• InChIKey: ZFGUEYVCACVOCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357892
• PubChem SID: 164295362
• PubChem CID: 2512711

CALCULATED PROPERTIES

• Acid pKa: 3.4565375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8018994
• LogD (pH = 7.4): -0.3768664
• Log P: 4.046316
• Molar Refractivity: 87.6099 cm^3
• Polarizability: 31.87928 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.647

Product Information

• Purity: 95%