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

• ChemBase ID: 230220
• Molecular Formular: C14H9ClN2OS
• Molecular Mass: 288.75206
• Monoisotopic Mass: 288.0124116
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1c(Cl)cccc1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1c1ccccc1Cl
• InChI: InChI=1S/C14H9ClN2OS/c15-10-6-2-4-8-12(10)17-13(18)9-5-1-3-7-11(9)16-14(17)19/h1-8H,(H,16,19)
• InChIKey: TVOUDGWLCFGVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65141-60-8
• MDL Number: MFCD01995808
• PubChem SID: 164286130
• PubChem CID: 2063917

CALCULATED PROPERTIES

• Acid pKa: 5.787344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0811615
• LogD (pH = 7.4): 3.2193933
• Log P: 4.2460313
• Molar Refractivity: 80.1373 cm^3
• Polarizability: 29.723686 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 178°C
• Hydrophobicity(logP): 3.498

Product Information

• Purity: 95%