2-bromo-3-methyl-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butan-1-one

• ChemBase ID: 254232
• Molecular Formular: C12H16BrNOS
• Molecular Mass: 302.23054
• Monoisotopic Mass: 301.01359714
• SMILES: N1(C(=O)C(Br)C(C)C)Cc2c(scc2)CC1
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)ccs2)Br)C
• InChI: InChI=1S/C12H16BrNOS/c1-8(2)11(13)12(15)14-5-3-10-9(7-14)4-6-16-10/h4,6,8,11H,3,5,7H2,1-2H3
• InChIKey: YSWWPPHXMDNMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methyl-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butan-1-one
• IUPAC Traditional name: 2-bromo-3-methyl-1-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}butan-1-one
• Synonyms: 2-bromo-3-methyl-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butan-1-one

Database IDs

• MDL Number: MFCD09932201
• PubChem SID: 164310142
• PubChem CID: 24693767

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2734053
• LogD (pH = 7.4): 3.2734053
• Log P: 3.2734053
• Molar Refractivity: 70.408 cm^3
• Polarizability: 26.939184 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.497

Product Information

• Purity: 95%