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

• ChemBase ID: 240134
• Molecular Formular: C11H11BrN2O2S
• Molecular Mass: 315.18624
• Monoisotopic Mass: 313.9724606
• SMILES: n1(c(nc2c(c1=O)cc(cc2)Br)S)CC(O)C
• Canonical SMILES: CC(Cn1c(S)nc2c(c1=O)cc(cc2)Br)O
• InChI: InChI=1S/C11H11BrN2O2S/c1-6(15)5-14-10(16)8-4-7(12)2-3-9(8)13-11(14)17/h2-4,6,15H,5H2,1H3,(H,13,17)
• InChIKey: OKSRUSRDMBOQMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358631
• PubChem SID: 164296044
• PubChem CID: 4831263

CALCULATED PROPERTIES

• Acid pKa: 6.2062616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.407984
• LogD (pH = 7.4): 1.5860349
• Log P: 2.4792535
• Molar Refractivity: 73.8888 cm^3
• Polarizability: 27.109514 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.011

Product Information

• Purity: 95%