5-bromo-N-cyclohexylpyridine-2-carboxamide

• ChemBase ID: 75746
• Molecular Formular: C12H15BrN2O
• Molecular Mass: 283.1643
• Monoisotopic Mass: 282.03677511
• SMILES: n1c(ccc(c1)Br)C(=O)NC1CCCCC1
• Canonical SMILES: Brc1ccc(nc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C12H15BrN2O/c13-9-6-7-11(14-8-9)12(16)15-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,15,16)
• InChIKey: OWCVMAFTYCTVBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-cyclohexylpyridine-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-cyclohexylpyridine-2-carboxamide
• Synonyms: 5-Bromo-N-cyclohexylpicolinamide; 5-Bromo-N-cyclohexylpyridine-2-carboxamide

Database IDs

• MDL Number: MFCD09801063
• PubChem SID: 162040664
• PubChem CID: 26370081

CALCULATED PROPERTIES

• Acid pKa: 14.512111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.783763
• LogD (pH = 7.4): 2.7837632
• Log P: 2.7837632
• Molar Refractivity: 66.1412 cm^3
• Polarizability: 25.408415 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon