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

• ChemBase ID: 238368
• Molecular Formular: C11H11BrN2OS
• Molecular Mass: 299.18684
• Monoisotopic Mass: 297.97754598
• SMILES: n1(c(nc2c(c1=O)cc(cc2)Br)S)CCC
• Canonical SMILES: CCCn1c(S)nc2c(c1=O)cc(cc2)Br
• InChI: InChI=1S/C11H11BrN2OS/c1-2-5-14-10(15)8-6-7(12)3-4-9(8)13-11(14)16/h3-4,6H,2,5H2,1H3,(H,13,16)
• InChIKey: NTEIOPJYCDSWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655147
• PubChem SID: 164294278
• PubChem CID: 3275310

CALCULATED PROPERTIES

• Acid pKa: 6.230639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5649893
• LogD (pH = 7.4): 2.7493536
• Log P: 3.632111
• Molar Refractivity: 72.4503 cm^3
• Polarizability: 26.415438 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.291

Product Information

• Purity: 95%