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

• ChemBase ID: 232979
• Molecular Formular: C10H9BrN2OS
• Molecular Mass: 285.16026
• Monoisotopic Mass: 283.96189592
• SMILES: n1(c(nc2c(c1=O)cc(cc2)Br)S)CC
• Canonical SMILES: CCn1c(S)nc2c(c1=O)cc(cc2)Br
• InChI: InChI=1S/C10H9BrN2OS/c1-2-13-9(14)7-5-6(11)3-4-8(7)12-10(13)15/h3-5H,2H2,1H3,(H,12,15)
• InChIKey: MSSNKLURCHWRIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18009-16-0
• MDL Number: MFCD04632063
• PubChem SID: 164288889
• PubChem CID: 2412385

CALCULATED PROPERTIES

• Acid pKa: 6.176078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0359201
• LogD (pH = 7.4): 2.2053092
• Log P: 3.1095886
• Molar Refractivity: 67.9263 cm^3
• Polarizability: 24.599688 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.277

Product Information

• Purity: 95%