1-(5-bromo-6-methoxy-2-methylpyridin-3-yl)ethan-1-one

• ChemBase ID: 61673
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: n1c(c(cc(c1C)C(=O)C)Br)OC
• Canonical SMILES: COc1nc(C)c(cc1Br)C(=O)C
• InChI: InChI=1S/C9H10BrNO2/c1-5-7(6(2)12)4-8(10)9(11-5)13-3/h4H,1-3H3
• InChIKey: ISOWAXNWRAJQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-6-methoxy-2-methylpyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromo-6-methoxy-2-methylpyridin-3-yl)ethanone
• Synonyms: 1-(5-bromo-6-methoxy-2-methylpyridin-3-yl)ethan-1-one; 1-(5-Bromo-6-methoxy-2-methylpyridin-3-yl)-ethan-1-one

Database IDs

• MDL Number: MFCD20232925
• PubChem SID: 162027414
• PubChem CID: 56773867

CALCULATED PROPERTIES

• Acid pKa: 15.819133
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6501179
• LogD (pH = 7.4): 1.6501298
• Log P: 1.6501299
• Molar Refractivity: 53.2949 cm^3
• Polarizability: 20.367567 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91 °C; 89-91°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%