6-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid

• ChemBase ID: 23762
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1(cnc(cc1)NC(=O)C(C)(C)C)C(=O)O
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C11H14N2O3/c1-11(2,3)10(16)13-8-5-4-7(6-12-8)9(14)15/h4-6H,1-3H3,(H,14,15)(H,12,13,16)
• InChIKey: QCCYRUYZQOXLGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid
• Synonyms: 6-(2,2-Dimethyl-propionylamino)-nicotinic acid; 6-(2,2-Dimethyl-propionylamino)-nicotinic acid

Database IDs

• CAS Number: 898561-66-5
• MDL Number: MFCD08457782
• PubChem SID: 160987069
• PubChem CID: 24229195

CALCULATED PROPERTIES

• Acid pKa: 3.8068488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28632927
• LogD (pH = 7.4): -1.242837
• Log P: 1.8723547
• Molar Refractivity: 60.0362 cm^3
• Polarizability: 22.211 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

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H14N2O3

DETAILS

Sigma Aldrich - ADE000388

Other Notes
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