6-bromo-N-methoxy-N-methylpyridine-2-carboxamide

• ChemBase ID: 808993
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: n1c(cccc1Br)C(=O)N(C)OC
• Canonical SMILES: CN(C(=O)c1cccc(n1)Br)OC
• InChI: InChI=1S/C8H9BrN2O2/c1-11(13-2)8(12)6-4-3-5-7(9)10-6/h3-5H,1-2H3
• InChIKey: QYLHAPYUYGPBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-N-methoxy-N-methylpyridine-2-carboxamide
• IUPAC Traditional name: 6-bromo-N-methoxy-N-methylpyridine-2-carboxamide
• Synonyms: 6-BROMO-N-METHOXY-N-METHYLPYRIDINE-2-CARBOXAMIDE

Database IDs

• CAS Number: 329946-26-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5647937
• LogD (pH = 7.4): 1.5647937
• Log P: 1.5647937
• Molar Refractivity: 52.2161 cm^3
• Polarizability: 19.684772 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%