6-(4-tert-butylphenoxy)pyridine-3-carboxylic acid

• ChemBase ID: 278695
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c1(C(=O)O)cnc(Oc2ccc(C(C)(C)C)cc2)cc1
• Canonical SMILES: OC(=O)c1ccc(nc1)Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H17NO3/c1-16(2,3)12-5-7-13(8-6-12)20-14-9-4-11(10-17-14)15(18)19/h4-10H,1-3H3,(H,18,19)
• InChIKey: PFDJDBDZWDCYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-tert-butylphenoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(4-tert-butylphenoxy)pyridine-3-carboxylic acid
• Synonyms: 6-(4-tert-butylphenoxy)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD13355339
• PubChem SID: 164334605
• PubChem CID: 29555466

CALCULATED PROPERTIES

• Acid pKa: 3.7592824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3109624
• LogD (pH = 7.4): 0.7721417
• Log P: 4.052957
• Molar Refractivity: 76.3775 cm^3
• Polarizability: 29.371237 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 4.723

Product Information

• Purity: 95%