3-(4-fluorophenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230027
• Molecular Formular: C14H9FN2OS
• Molecular Mass: 272.2974632
• Monoisotopic Mass: 272.04196214
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C14H9FN2OS/c15-9-5-7-10(8-6-9)17-13(18)11-3-1-2-4-12(11)16-14(17)19/h1-8H,(H,16,19)
• InChIKey: IQKUFJBAPHQXBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-2-sulfanylquinazolin-4-one
• Synonyms: 3-(4-Fluoro-phenyl)-2-mercapto-3H-quinazolin-4-one

Database IDs

• CAS Number: 1547-15-5
• MDL Number: MFCD00807054
• PubChem SID: 164285937
• PubChem CID: 724398

CALCULATED PROPERTIES

• Acid pKa: 5.796681
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6226437
• LogD (pH = 7.4): 2.7602093
• Log P: 3.7846885
• Molar Refractivity: 75.5489 cm^3
• Polarizability: 27.50543 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 334 - 336°C
• Hydrophobicity(logP): 2.928

Product Information

• Purity: 95%