3-[(4-chlorophenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 231059
• Molecular Formular: C15H11ClN2OS
• Molecular Mass: 302.77864
• Monoisotopic Mass: 302.02806166
• SMILES: n1(c(nc2c(c1=O)cccc2)S)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C15H11ClN2OS/c16-11-7-5-10(6-8-11)9-18-14(19)12-3-1-2-4-13(12)17-15(18)20/h1-8H,9H2,(H,17,20)
• InChIKey: DVWVZXIDBCWYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02650888
• PubChem SID: 164286969
• PubChem CID: 2389263

CALCULATED PROPERTIES

• Acid pKa: 6.297794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.254209
• LogD (pH = 7.4): 3.4589715
• Log P: 4.312546
• Molar Refractivity: 84.9723 cm^3
• Polarizability: 31.362448 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 3.827

Product Information

• Purity: 95%