5-bromo-N-methoxy-N-methylpyridine-3-carboxamide

• ChemBase ID: 42814
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: c1(C(=O)N(OC)C)cc(Br)cnc1
• Canonical SMILES: CON(C(=O)c1cncc(c1)Br)C
• InChI: InChI=1S/C8H9BrN2O2/c1-11(13-2)8(12)6-3-7(9)5-10-4-6/h3-5H,1-2H3
• InChIKey: YWTGVFDGOFXIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-methoxy-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 5-bromo-N-methoxy-N-methylpyridine-3-carboxamide
• Synonyms: 5-Bromo-N-methoxy-N-methylnicotinamide

Database IDs

• CAS Number: 183608-47-1
• MDL Number: MFCD07370042
• PubChem SID: 162047577
• PubChem CID: 18472269

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.97334063
• LogD (pH = 7.4): 0.9734204
• Log P: 0.9734214
• Molar Refractivity: 51.7459 cm^3
• Polarizability: 19.632465 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%