2-bromo-1-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-3-methylbutan-1-one

• ChemBase ID: 254278
• Molecular Formular: C13H16BrNOS
• Molecular Mass: 314.24124
• Monoisotopic Mass: 313.01359714
• SMILES: N1(C(=O)C(Br)C(C)C)c2c(SCC1)cccc2
• Canonical SMILES: CC(C(C(=O)N1CCSc2c1cccc2)Br)C
• InChI: InChI=1S/C13H16BrNOS/c1-9(2)12(14)13(16)15-7-8-17-11-6-4-3-5-10(11)15/h3-6,9,12H,7-8H2,1-2H3
• InChIKey: QWKQHBLNOOMJQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-3-methylbutan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-methylbutan-1-one
• Synonyms: 2-bromo-1-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-3-methylbutan-1-one

Database IDs

• MDL Number: MFCD11643992
• PubChem SID: 164310188
• PubChem CID: 43244725

CALCULATED PROPERTIES

• Acid pKa: 18.79671
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4511275
• LogD (pH = 7.4): 3.4511275
• Log P: 3.4511275
• Molar Refractivity: 76.2562 cm^3
• Polarizability: 29.391338 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.912

Product Information

• Purity: 95%