2-chloro-4-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid

• ChemBase ID: 29711
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: c1cnc(c(c1NC(=O)C(C)(C)C)C(=O)O)Cl
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnc(c1C(=O)O)Cl
• InChI: InChI=1S/C11H13ClN2O3/c1-11(2,3)10(17)14-6-4-5-13-8(12)7(6)9(15)16/h4-5H,1-3H3,(H,15,16)(H,13,14,17)
• InChIKey: FOGOGWIZSINXEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-4-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid
• Synonyms: 2-Chloro-4-pivalamidonicotinic acid; 2-Chloro-4-pivalamidonicotinic acid

Database IDs

• CAS Number: 1021339-24-1
• MDL Number: MFCD09965898
• PubChem SID: 160993018
• PubChem CID: 26076334

CALCULATED PROPERTIES

• Acid pKa: 3.8189123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2394043
• LogD (pH = 7.4): -0.32958516
• Log P: 2.924625
• Molar Refractivity: 65.5888 cm^3
• Polarizability: 24.224422 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 - ADE000420

Other Notes
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