2-chloro-3-(2,2-dimethylpropanamido)-6-iodopyridine-4-carboxylic acid

• ChemBase ID: 65588
• Molecular Formular: C11H12ClIN2O3
• Molecular Mass: 382.58205
• Monoisotopic Mass: 381.95811793
• SMILES: c1c(nc(c(c1C(=O)O)NC(=O)C(C)(C)C)Cl)I
• Canonical SMILES: Ic1nc(Cl)c(c(c1)C(=O)O)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H12ClIN2O3/c1-11(2,3)10(18)15-7-5(9(16)17)4-6(13)14-8(7)12/h4H,1-3H3,(H,15,18)(H,16,17)
• InChIKey: SQTRSSAQBJDIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(2,2-dimethylpropanamido)-6-iodopyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-3-(2,2-dimethylpropanamido)-6-iodopyridine-4-carboxylic acid
• Synonyms: 2-Chloro-6-iodo-3-pivalamidoisonicotinic acid; 2-Chloro-6-iodo-3-pivalamidoisonicotinic acid

Database IDs

• MDL Number: MFCD20487032
• PubChem SID: 162031327
• PubChem CID: 50986332

CALCULATED PROPERTIES

• Acid pKa: 3.7687793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1538024
• LogD (pH = 7.4): 0.60968894
• Log P: 3.886157
• Molar Refractivity: 78.6594 cm^3
• Polarizability: 29.658092 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): C11H12ClIN2O3

DETAILS

Sigma Aldrich - ADE000224

Other Notes
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