7-chloro-3-phenyl-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 231749
• Molecular Formular: C14H9ClN2OS
• Molecular Mass: 288.75206
• Monoisotopic Mass: 288.0124116
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)c1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)nc(n(c2=O)c1ccccc1)S
• InChI: InChI=1S/C14H9ClN2OS/c15-9-6-7-11-12(8-9)16-14(19)17(13(11)18)10-4-2-1-3-5-10/h1-8H,(H,16,19)
• InChIKey: KPCPBBQBISDRFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-phenyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-3-phenyl-2-sulfanylquinazolin-4-one
• Synonyms: 7-Chloro-2-mercapto-3-phenyl-3H-quinazolin-4-one

Database IDs

• CAS Number: 13165-15-6
• MDL Number: MFCD02650968
• PubChem SID: 164287659
• PubChem CID: 2432628

CALCULATED PROPERTIES

• Acid pKa: 5.7971473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.084126
• LogD (pH = 7.4): 3.2216606
• Log P: 4.2460313
• Molar Refractivity: 80.1373 cm^3
• Polarizability: 29.716143 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.481

Product Information

• Purity: 95%