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

• ChemBase ID: 232975
• Molecular Formular: C13H15BrN2OS
• Molecular Mass: 327.24
• Monoisotopic Mass: 326.00884611
• SMILES: n1(c(nc2c(c1=O)cc(cc2)Br)S)CCCCC
• Canonical SMILES: CCCCCn1c(S)nc2c(c1=O)cc(cc2)Br
• InChI: InChI=1S/C13H15BrN2OS/c1-2-3-4-7-16-12(17)10-8-9(14)5-6-11(10)15-13(16)18/h5-6,8H,2-4,7H2,1H3,(H,15,18)
• InChIKey: HZIKACZFOHOVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04632062
• PubChem SID: 164288885
• PubChem CID: 2412384

CALCULATED PROPERTIES

• Acid pKa: 6.324823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4662323
• LogD (pH = 7.4): 3.6800168
• Log P: 4.5212483
• Molar Refractivity: 81.6523 cm^3
• Polarizability: 30.05598 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.349

Product Information

• Purity: 95%