2-bromopyridine-4-carboxamide

• ChemBase ID: 16250
• Molecular Formular: C6H5BrN2O
• Molecular Mass: 201.0207
• Monoisotopic Mass: 199.95852479
• SMILES: c1cnc(cc1C(=O)N)Br
• Canonical SMILES: Brc1nccc(c1)C(=O)N
• InChI: InChI=1S/C6H5BrN2O/c7-5-3-4(6(8)10)1-2-9-5/h1-3H,(H2,8,10)
• InChIKey: KCELTDZFDHPTBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopyridine-4-carboxamide
• IUPAC Traditional name: 2-bromopyridine-4-carboxamide
• Synonyms: 2-Bromo-isonicotinamide; 2-BROMOISONICOTINAMIDE; 2-Bromoisonicotinamide; 2-Bromopyridine-4-carboxamide; 2-Bromo-isonicotinamide; 2-Bromopyridin-4-ylcarboxamide; 2-Bromoisonicotinamide 97%; 2-溴吡啶-4-氨甲酰

Database IDs

• CAS Number: 29840-73-1
• EC Number: 000-000-0
• MDL Number: MFCD00234156
• Beilstein Number: 471892
• PubChem SID: 160979557
• PubChem CID: 4625407

CALCULATED PROPERTIES

• Acid pKa: 13.371658
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5804871
• LogD (pH = 7.4): 0.58048874
• Log P: 0.5804883
• Molar Refractivity: 41.4445 cm^3
• Polarizability: 15.309045 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-191°C; 192°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 97%; 98%
• Empirical Formula (Hill Notation): C6H5BrN2O

DETAILS

Sigma Aldrich - ADE000237

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com
Legal Information
Product of Adesis