6-bromo-3-(furan-2-ylmethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 232974
• Molecular Formular: C13H9BrN2O2S
• Molecular Mass: 337.19176
• Monoisotopic Mass: 335.95681054
• SMILES: n1(c(nc2c(c1=O)cc(cc2)Br)S)Cc1occc1
• Canonical SMILES: Brc1ccc2c(c1)c(=O)n(c(n2)S)Cc1ccco1
• InChI: InChI=1S/C13H9BrN2O2S/c14-8-3-4-11-10(6-8)12(17)16(13(19)15-11)7-9-2-1-5-18-9/h1-6H,7H2,(H,15,19)
• InChIKey: JMNKEBFMTOBSBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-(furan-2-ylmethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-bromo-3-(furan-2-ylmethyl)-2-sulfanylquinazolin-4-one
• Synonyms: 6-bromo-3-(2-furylmethyl)-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD04632133
• PubChem SID: 164288884
• PubChem CID: 2412486

CALCULATED PROPERTIES

• Acid pKa: 6.0495057
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4387884
• LogD (pH = 7.4): 2.5853214
• Log P: 3.5375004
• Molar Refractivity: 80.1812 cm^3
• Polarizability: 29.240128 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.177

Product Information

• Purity: 95%