2-tert-butylpyridine-4-carboxylic acid

• ChemBase ID: 812817
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: OC(=O)c1cc(ncc1)C(C)(C)C
• Canonical SMILES: OC(=O)c1ccnc(c1)C(C)(C)C
• InChI: InChI=1S/C10H13NO2/c1-10(2,3)8-6-7(9(12)13)4-5-11-8/h4-6H,1-3H3,(H,12,13)
• InChIKey: ZVXZKPSVWZIJNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylpyridine-4-carboxylic acid
• IUPAC Traditional name: 2-tert-butylpyridine-4-carboxylic acid
• Synonyms: 2-TERT-BUTYL-ISONICOTINIC ACID

Database IDs

• CAS Number: 91940-84-0

CALCULATED PROPERTIES

• Acid pKa: 3.7908528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45028657
• LogD (pH = 7.4): -0.99738795
• Log P: 2.0001342
• Molar Refractivity: 49.4512 cm^3
• Polarizability: 19.048532 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%