6-chloro-5-(2,2-dimethylpropanamido)pyridine-2-carboxylic acid

• ChemBase ID: 32967
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)C(=O)O
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(nc1Cl)C(=O)O
• InChI: InChI=1S/C11H13ClN2O3/c1-11(2,3)10(17)14-6-4-5-7(9(15)16)13-8(6)12/h4-5H,1-3H3,(H,14,17)(H,15,16)
• InChIKey: LZPRASZVDWUTNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-(2,2-dimethylpropanamido)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-5-(2,2-dimethylpropanamido)pyridine-2-carboxylic acid
• Synonyms: 6-Chloro-5-pivalamidopicolinic acid; 6-Chloro-5-pivalamidopicolinic acid

Database IDs

• CAS Number: 1142191-83-0
• MDL Number: MFCD11857714
• PubChem SID: 160996274
• PubChem CID: 46736837

CALCULATED PROPERTIES

• Acid pKa: 3.640852
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8039534
• LogD (pH = 7.4): -0.6681042
• Log P: 2.6604753
• Molar Refractivity: 65.2168 cm^3
• Polarizability: 24.223667 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): C11H13ClN2O3

DETAILS

Sigma Aldrich - ADE000577

Other Notes
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