5-bromo-N-methylpyridine-2-carboxamide

• ChemBase ID: 75610
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: n1c(ccc(c1)Br)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(cn1)Br
• InChI: InChI=1S/C7H7BrN2O/c1-9-7(11)6-3-2-5(8)4-10-6/h2-4H,1H3,(H,9,11)
• InChIKey: OHYCXPXWHPWYFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-methylpyridine-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-methylpyridine-2-carboxamide
• Synonyms: 5-Bromo-N-methylpicolinamide; 5-Bromo-N-methylpyridine-2-carboxamide; N-Methyl 5-bromopicolinamide; 5-Bromo-N-methylpyridine-2-carboxamide; 5-Bromo-N-methylpicolinamide; 5-溴-N-甲基吡啶-2-甲酰胺

Database IDs

• CAS Number: 845305-87-5
• MDL Number: MFCD07357421
• PubChem SID: 162040528
• PubChem CID: 22831620

CALCULATED PROPERTIES

• Acid pKa: 14.307271
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.98449236
• LogD (pH = 7.4): 0.98449266
• Log P: 0.9844927
• Molar Refractivity: 45.127 cm^3
• Polarizability: 17.059477 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-77°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%