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

• ChemBase ID: 238604
• Molecular Formular: C11H11BrN2O2S
• Molecular Mass: 315.18624
• Monoisotopic Mass: 313.9724606
• SMILES: n1(c(nc2c(c1=O)cc(cc2)Br)S)CCOC
• Canonical SMILES: COCCn1c(S)nc2c(c1=O)cc(cc2)Br
• InChI: InChI=1S/C11H11BrN2O2S/c1-16-5-4-14-10(15)8-6-7(12)2-3-9(8)13-11(14)17/h2-3,6H,4-5H2,1H3,(H,13,17)
• InChIKey: AEHQTSXPPYYFGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655166
• PubChem SID: 164294514
• PubChem CID: 3829105

CALCULATED PROPERTIES

• Acid pKa: 6.2067223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6351225
• LogD (pH = 7.4): 1.8130487
• Log P: 2.705805
• Molar Refractivity: 74.2212 cm^3
• Polarizability: 27.175829 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.319

Product Information

• Purity: 95%