2,6-di-tert-butylpyridine-4-carboxylic acid

• ChemBase ID: 89256
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: n1c(cc(cc1C(C)(C)C)C(=O)O)C(C)(C)C
• Canonical SMILES: OC(=O)c1cc(nc(c1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C14H21NO2/c1-13(2,3)10-7-9(12(16)17)8-11(15-10)14(4,5)6/h7-8H,1-6H3,(H,16,17)
• InChIKey: BWHIWEBPMRLTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butylpyridine-4-carboxylic acid
• IUPAC Traditional name: 2,6-di-tert-butylpyridine-4-carboxylic acid
• Synonyms: 2,6-Bis(tert-butyl)pyridine-4-carboxylic acid; 2,6-Bis(tert-butyl)-4-carboxypyridine; 2,6-Bis(tert-butyl)isonicotinic acid

Database IDs

• CAS Number: 191478-92-9
• MDL Number: MFCD06496458
• PubChem SID: 162076138
• PubChem CID: 4736941

CALCULATED PROPERTIES

• Acid pKa: 3.8698812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3774636
• LogD (pH = 7.4): 0.9327584
• Log P: 3.8285782
• Molar Refractivity: 67.7451 cm^3
• Polarizability: 26.3291 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon