6-bromo-3-phenyl-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 234051
• Molecular Formular: C14H9BrN2OS
• Molecular Mass: 333.20306
• Monoisotopic Mass: 331.96189592
• SMILES: n1(c(nc2c(c1=O)cc(cc2)Br)S)c1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)c(=O)n(c(n2)S)c1ccccc1
• InChI: InChI=1S/C14H9BrN2OS/c15-9-6-7-12-11(8-9)13(18)17(14(19)16-12)10-4-2-1-3-5-10/h1-8H,(H,16,19)
• InChIKey: VYQBHLQJGGBSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-phenyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-bromo-3-phenyl-2-sulfanylquinazolin-4-one
• Synonyms: 6-bromo-2-mercapto-3-phenylquinazolin-4(3H)-one

Database IDs

• CAS Number: 18009-07-9
• MDL Number: MFCD00433659
• PubChem SID: 164289961
• PubChem CID: 786570

CALCULATED PROPERTIES

• Acid pKa: 5.790146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2467213
• LogD (pH = 7.4): 3.3847456
• Log P: 4.410739
• Molar Refractivity: 82.9553 cm^3
• Polarizability: 30.590414 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.631

Product Information

• Purity: 95%