6-bromo-3-(1-phenylethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 232976
• Molecular Formular: C16H13BrN2OS
• Molecular Mass: 361.25622
• Monoisotopic Mass: 359.99319605
• SMILES: n1(c(nc2c(c1=O)cc(cc2)Br)S)C(c1ccccc1)C
• Canonical SMILES: Brc1ccc2c(c1)c(=O)n(c(n2)S)C(c1ccccc1)C
• InChI: InChI=1S/C16H13BrN2OS/c1-10(11-5-3-2-4-6-11)19-15(20)13-9-12(17)7-8-14(13)18-16(19)21/h2-10H,1H3,(H,18,21)
• InChIKey: MZXXNYMEGPHVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-(1-phenylethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-bromo-3-(1-phenylethyl)-2-sulfanylquinazolin-4-one
• Synonyms: 6-bromo-2-mercapto-3-(1-phenylethyl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD04632141
• PubChem SID: 164288886
• PubChem CID: 3858942

CALCULATED PROPERTIES

• Acid pKa: 6.3167896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8374653
• LogD (pH = 7.4): 4.048664
• Log P: 4.893829
• Molar Refractivity: 92.2091 cm^3
• Polarizability: 34.070156 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.31

Product Information

• Purity: 95%