2-(2,2-dimethylpropanamido)pyridine-4-carboxamide

• ChemBase ID: 16253
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1cnc(cc1C(=O)N)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1nccc(c1)C(=O)N
• InChI: InChI=1S/C11H15N3O2/c1-11(2,3)10(16)14-8-6-7(9(12)15)4-5-13-8/h4-6H,1-3H3,(H2,12,15)(H,13,14,16)
• InChIKey: ZBCDVWVOQORNCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)pyridine-4-carboxamide
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)pyridine-4-carboxamide
• Synonyms: 2-(2,2-Dimethyl-propionylamino)-isonicotinamide; 2-(2,2-Dimethyl-propionylamino)-isonicotinamide

Database IDs

• CAS Number: 470463-37-7
• MDL Number: MFCD04039861
• PubChem SID: 160979560
• PubChem CID: 17750158

CALCULATED PROPERTIES

• Acid pKa: 11.892292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.237552
• LogD (pH = 7.4): 1.2379009
• Log P: 1.237918
• Molar Refractivity: 61.8584 cm^3
• Polarizability: 22.697926 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220.2-220.3°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H15N3O2

DETAILS

Sigma Aldrich - ADE000242

Other Notes
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