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

• ChemBase ID: 23753
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1(cncc(c1)NC(=O)C(C)(C)C)C(=O)O
• Canonical SMILES: O=C(C(C)(C)C)Nc1cncc(c1)C(=O)O
• InChI: InChI=1S/C11H14N2O3/c1-11(2,3)10(16)13-8-4-7(9(14)15)5-12-6-8/h4-6H,1-3H3,(H,13,16)(H,14,15)
• InChIKey: VHYYHNBAUXHABM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid
• Synonyms: 5-(2,2-Dimethyl-propionylamino)-nicotinic acid; 5-(2,2-Dimethyl-propionylamino)-nicotinic acid

Database IDs

• CAS Number: 879326-77-9
• MDL Number: MFCD08235140
• PubChem SID: 160987060
• PubChem CID: 24229190

CALCULATED PROPERTIES

• Acid pKa: 3.8403141
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33921412
• LogD (pH = 7.4): -1.8502524
• Log P: 1.1949469
• Molar Refractivity: 59.7227 cm^3
• Polarizability: 22.208765 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 - ADE000381

Other Notes
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