5-bromo-2-chloropyridine-4-carboxamide

• ChemBase ID: 51724
• Molecular Formular: C6H4BrClN2O
• Molecular Mass: 235.46576
• Monoisotopic Mass: 233.91955244
• SMILES: c1(C(=O)N)c(cnc(c1)Cl)Br
• Canonical SMILES: Clc1ncc(c(c1)C(=O)N)Br
• InChI: InChI=1S/C6H4BrClN2O/c7-4-2-10-5(8)1-3(4)6(9)11/h1-2H,(H2,9,11)
• InChIKey: CJTIULSLWRMLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloropyridine-4-carboxamide
• IUPAC Traditional name: 5-bromo-2-chloropyridine-4-carboxamide
• Synonyms: 5-Bromo-2-chloroisonicotinamide

Database IDs

• MDL Number: MFCD16622808
• PubChem SID: 162056487
• PubChem CID: 49757441

CALCULATED PROPERTIES

• Acid pKa: 12.169545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1991882
• LogD (pH = 7.4): 1.1991948
• Log P: 1.1991881
• Molar Refractivity: 46.4684 cm^3
• Polarizability: 17.321878 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 204 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%