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

• ChemBase ID: 230025
• Molecular Formular: C14H8F2N2OS
• Molecular Mass: 290.2879264
• Monoisotopic Mass: 290.03254033
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C14H8F2N2OS/c15-8-5-6-12(10(16)7-8)18-13(19)9-3-1-2-4-11(9)17-14(18)20/h1-7H,(H,17,20)
• InChIKey: VBIFMXMAMULTFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19062-31-8
• MDL Number: MFCD00120158
• PubChem SID: 164285935
• PubChem CID: 728740

CALCULATED PROPERTIES

• Acid pKa: 5.584547
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6915662
• LogD (pH = 7.4): 2.8615277
• Log P: 3.9273903
• Molar Refractivity: 75.7653 cm^3
• Polarizability: 27.234653 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.079

Product Information

• Purity: 95%