N-(2,6-dimethylphenyl)pyridine-2-carboxamide

• ChemBase ID: 90320
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: N(c1c(cccc1C)C)C(=O)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)Nc1c(C)cccc1C
• InChI: InChI=1S/C14H14N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h3-9H,1-2H3,(H,16,17)
• InChIKey: SHZDEASIMRREIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-(2,6-dimethylphenyl)pyridine-2-carboxamide
• Synonyms: N-(2,6-Dimethylphenyl)pyridine-2-carboxamide; N-(2,6-Dimethylphenyl)-2-pyridinecarboxamide; 2',6'-Picolinoxylidide

Database IDs

• CAS Number: 39627-98-0
• PubChem SID: 162077140
• PubChem CID: 3084749

CALCULATED PROPERTIES

• Acid pKa: 11.4201
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2601466
• LogD (pH = 7.4): 3.2601118
• Log P: 3.2601514
• Molar Refractivity: 69.145 cm^3
• Polarizability: 25.578201 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Toronto Research Chemicals - P437240

Bupivacaine impurity.