5-(4-tert-butylphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 290662
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: O=C(O)c1cncc(c2ccc(C(C)(C)C)cc2)c1
• Canonical SMILES: OC(=O)c1cncc(c1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H17NO2/c1-16(2,3)14-6-4-11(5-7-14)12-8-13(15(18)19)10-17-9-12/h4-10H,1-3H3,(H,18,19)
• InChIKey: AHWIXPRHCJGVLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(4-tert-butylphenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(4-(tert-Butyl)phenyl)nicotinic acid

Database IDs

• CAS Number: 893738-16-4
• PubChem SID: 180676193
• PubChem CID: 16768892

CALCULATED PROPERTIES

• Acid pKa: 3.9824228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8345664
• LogD (pH = 7.4): 0.3141745
• Log P: 3.2070248
• Molar Refractivity: 74.9594 cm^3
• Polarizability: 30.016935 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%