3-(2,2-dimethylpropanamido)-2-methoxypyridine-4-carboxylic acid

• ChemBase ID: 33016
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: c1cnc(c(c1C(=O)O)NC(=O)C(C)(C)C)OC
• Canonical SMILES: COc1nccc(c1NC(=O)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C12H16N2O4/c1-12(2,3)11(17)14-8-7(10(15)16)5-6-13-9(8)18-4/h5-6H,1-4H3,(H,14,17)(H,15,16)
• InChIKey: JRSXXSCWNLJULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethylpropanamido)-2-methoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 3-(2,2-dimethylpropanamido)-2-methoxypyridine-4-carboxylic acid
• Synonyms: 2-Methoxy-3-pivalamidoisonicotinic acid; 2-Methoxy-3-pivalamidoisonicotinic acid

Database IDs

• MDL Number: MFCD12026766
• PubChem SID: 160996323
• PubChem CID: 46736882

CALCULATED PROPERTIES

• Acid pKa: 3.7791257
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8145131
• LogD (pH = 7.4): -0.73484164
• Log P: 2.5371892
• Molar Refractivity: 66.4994 cm^3
• Polarizability: 24.765001 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H16N2O4

DETAILS

Sigma Aldrich - ADE000628

Other Notes
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