4-(2-bromo-3-methylbutanoyl)-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 254276
• Molecular Formular: C13H15BrN2O2
• Molecular Mass: 311.1744
• Monoisotopic Mass: 310.03168973
• SMILES: N1(C(=O)C(Br)C(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)C(C(C)C)Br
• InChI: InChI=1S/C13H15BrN2O2/c1-8(2)12(14)13(18)16-7-11(17)15-9-5-3-4-6-10(9)16/h3-6,8,12H,7H2,1-2H3,(H,15,17)
• InChIKey: FEDLSQZRFIEOEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromo-3-methylbutanoyl)-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 4-(2-bromo-3-methylbutanoyl)-1,3-dihydroquinoxalin-2-one
• Synonyms: 4-(2-bromo-3-methylbutanoyl)-1,2,3,4-tetrahydroquinoxalin-2-one

Database IDs

• MDL Number: MFCD11538677
• PubChem SID: 164310186
• PubChem CID: 43212026

CALCULATED PROPERTIES

• Acid pKa: 12.320065
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.19316
• LogD (pH = 7.4): 2.1931553
• Log P: 2.1931603
• Molar Refractivity: 73.567 cm^3
• Polarizability: 27.641226 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.639

Product Information

• Purity: 95%