4-tert-butylpyridine-2-carboxylic acid

• ChemBase ID: 286807
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: O=C(O)c1nccc(C(C)(C)C)c1
• Canonical SMILES: OC(=O)c1nccc(c1)C(C)(C)C
• InChI: InChI=1S/C10H13NO2/c1-10(2,3)7-4-5-11-8(6-7)9(12)13/h4-6H,1-3H3,(H,12,13)
• InChIKey: HDKBJZCKLMQKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylpyridine-2-carboxylic acid
• IUPAC Traditional name: 4-tert-butylpyridine-2-carboxylic acid
• Synonyms: 4-(tert-Butyl)picolinic acid

Database IDs

• CAS Number: 42205-74-3
• PubChem SID: 180672338
• PubChem CID: 14482380

CALCULATED PROPERTIES

• Acid pKa: 0.99273014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63235825
• LogD (pH = 7.4): -0.5085072
• Log P: 0.7284746
• Molar Refractivity: 49.4512 cm^3
• Polarizability: 19.052301 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%