2-bromo-N-methoxy-N-methylpyridine-4-carboxamide

• ChemBase ID: 815744
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: c1(cc(ncc1)Br)C(=O)N(C)OC
• Canonical SMILES: CON(C(=O)c1ccnc(c1)Br)C
• InChI: InChI=1S/C8H9BrN2O2/c1-11(13-2)8(12)6-3-4-10-7(9)5-6/h3-5H,1-2H3
• InChIKey: OOGALSDKTFQSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-methoxy-N-methylpyridine-4-carboxamide
• IUPAC Traditional name: 2-bromo-N-methoxy-N-methylpyridine-4-carboxamide
• Synonyms: 2-bromo-N-methoxy-N-methylisonicotinamide

Database IDs

• CAS Number: 656257-69-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.178943
• LogD (pH = 7.4): 1.1789434
• Log P: 1.1789434
• Molar Refractivity: 52.5881 cm^3
• Polarizability: 19.679749 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%