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

• ChemBase ID: 33004
• Molecular Formular: C11H13BrN2O3
• Molecular Mass: 301.13652
• Monoisotopic Mass: 300.01095429
• SMILES: c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)C(=O)O
• Canonical SMILES: O=C(C(C)(C)C)Nc1cc(cnc1Br)C(=O)O
• InChI: InChI=1S/C11H13BrN2O3/c1-11(2,3)10(17)14-7-4-6(9(15)16)5-13-8(7)12/h4-5H,1-3H3,(H,14,17)(H,15,16)
• InChIKey: RYFWGNXFVJHQTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-5-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid
• Synonyms: 6-Bromo-5-pivalamidonicotinic acid; 6-Bromo-5-pivalamidonicotinic acid

Database IDs

• CAS Number: 1142192-31-1
• MDL Number: MFCD12026754
• PubChem SID: 160996311
• PubChem CID: 46736872

CALCULATED PROPERTIES

• Acid pKa: 3.6979446
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62384915
• LogD (pH = 7.4): -0.8816565
• Log P: 2.4246778
• Molar Refractivity: 68.1877 cm^3
• Polarizability: 25.208305 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): C11H13BrN2O3

DETAILS

Sigma Aldrich - ADE000616

Other Notes
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