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

• ChemBase ID: 241990
• Molecular Formular: C12H13BrN2OS
• Molecular Mass: 313.21342
• Monoisotopic Mass: 311.99319605
• SMILES: n1(c(nc2c(c1=O)cc(cc2)Br)S)CC(C)C
• Canonical SMILES: CC(Cn1c(S)nc2c(c1=O)cc(cc2)Br)C
• InChI: InChI=1S/C12H13BrN2OS/c1-7(2)6-15-11(16)9-5-8(13)3-4-10(9)14-12(15)17/h3-5,7H,6H2,1-2H3,(H,14,17)
• InChIKey: VFDIUJNDINPEOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06368753
• PubChem SID: 164297900
• PubChem CID: 2446569

CALCULATED PROPERTIES

• Acid pKa: 6.279677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9360528
• LogD (pH = 7.4): 3.1351922
• Log P: 3.997084
• Molar Refractivity: 76.9219 cm^3
• Polarizability: 28.234356 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.69

Product Information

• Purity: 95%