2-(2,2-dimethylpropanamido)-5-methylpyridine-3-carboxylic acid

• ChemBase ID: 50547
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: c1(cnc(c(c1)C(=O)O)NC(=O)C(C)(C)C)C
• Canonical SMILES: Cc1cnc(c(c1)C(=O)O)NC(=O)C(C)(C)C
• InChI: InChI=1S/C12H16N2O3/c1-7-5-8(10(15)16)9(13-6-7)14-11(17)12(2,3)4/h5-6H,1-4H3,(H,15,16)(H,13,14,17)
• InChIKey: RYMMSGYQBZNNID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)-5-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)-5-methylpyridine-3-carboxylic acid
• Synonyms: 5-Methyl-2-pivalamidonicotinic acid; 5-Methyl-2-pivalamidonicotinic acid

Database IDs

• CAS Number: 1203499-02-8
• MDL Number: MFCD13563038
• PubChem SID: 162055310
• PubChem CID: 46318098

CALCULATED PROPERTIES

• Acid pKa: 4.1189876
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6308209
• LogD (pH = 7.4): 0.013332682
• Log P: 2.8351166
• Molar Refractivity: 65.0774 cm^3
• Polarizability: 23.969627 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H16N2O3

DETAILS

Sigma Aldrich - ADE000732

Other Notes
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