5-bromo-6-methoxypyridine-3-carboxamide

• ChemBase ID: 53717
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: c1(C(=O)N)cc(c(nc1)OC)Br
• Canonical SMILES: COc1ncc(cc1Br)C(=O)N
• InChI: InChI=1S/C7H7BrN2O2/c1-12-7-5(8)2-4(3-10-7)6(9)11/h2-3H,1H3,(H2,9,11)
• InChIKey: JXLMIURJCGSMIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-methoxypyridine-3-carboxamide
• IUPAC Traditional name: 5-bromo-6-methoxypyridine-3-carboxamide
• Synonyms: 5-Bromo-6-methoxypyridine-3-carboxamide

Database IDs

• MDL Number: MFCD18157669
• PubChem SID: 162058480
• PubChem CID: 53396474

CALCULATED PROPERTIES

• Acid pKa: 13.303997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8117517
• LogD (pH = 7.4): 0.81175303
• Log P: 0.81175256
• Molar Refractivity: 47.379 cm^3
• Polarizability: 17.837782 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183 °C; 181-183°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%