3-(3-fluoro-4-methylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 250562
• Molecular Formular: C15H11FN2OS
• Molecular Mass: 286.3240432
• Monoisotopic Mass: 286.0576122
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1cc(c(cc1)C)F
• Canonical SMILES: Cc1ccc(cc1F)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C15H11FN2OS/c1-9-6-7-10(8-12(9)16)18-14(19)11-4-2-3-5-13(11)17-15(18)20/h2-8H,1H3,(H,17,20)
• InChIKey: UMSZYHGSMGLATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-methylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(3-fluoro-4-methylphenyl)-2-sulfanylquinazolin-4-one
• Synonyms: 3-(3-fluoro-4-methylphenyl)-2-mercaptoquinazolin-4(3H)-one

Database IDs

• CAS Number: 1512-75-0
• MDL Number: MFCD00125946
• PubChem SID: 164306472
• PubChem CID: 4008147

CALCULATED PROPERTIES

• Acid pKa: 5.8582187
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.153742
• LogD (pH = 7.4): 3.2887125
• Log P: 4.29811
• Molar Refractivity: 80.5901 cm^3
• Polarizability: 29.268139 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.427

Product Information

• Purity: 95%