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

• ChemBase ID: 240148
• Molecular Formular: C15H10BrClN2OS
• Molecular Mass: 381.6747
• Monoisotopic Mass: 379.93857363
• SMILES: n1(c(nc2c(c1=O)cc(cc2)Br)S)Cc1c(Cl)cccc1
• Canonical SMILES: Brc1ccc2c(c1)c(=O)n(c(n2)S)Cc1ccccc1Cl
• InChI: InChI=1S/C15H10BrClN2OS/c16-10-5-6-13-11(7-10)14(20)19(15(21)18-13)8-9-3-1-2-4-12(9)17/h1-7H,8H2,(H,18,21)
• InChIKey: BMVPGLIPXFJZFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-[(2-chlorophenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-bromo-3-[(2-chlorophenyl)methyl]-2-sulfanylquinazolin-4-one
• Synonyms: 6-bromo-3-(2-chlorobenzyl)-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD06358633
• PubChem SID: 164296058
• PubChem CID: 2517601

CALCULATED PROPERTIES

• Acid pKa: 6.113606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.994923
• LogD (pH = 7.4): 4.1519613
• Log P: 5.0812984
• Molar Refractivity: 92.5951 cm^3
• Polarizability: 34.182602 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.714

Product Information

• Purity: 95%