6-(4-tert-butyl-2-methylphenoxy)pyridine-3-carboxylic acid

• ChemBase ID: 278761
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: c1(C(=O)O)cnc(Oc2c(cc(C(C)(C)C)cc2)C)cc1
• Canonical SMILES: OC(=O)c1ccc(nc1)Oc1ccc(cc1C)C(C)(C)C
• InChI: InChI=1S/C17H19NO3/c1-11-9-13(17(2,3)4)6-7-14(11)21-15-8-5-12(10-18-15)16(19)20/h5-10H,1-4H3,(H,19,20)
• InChIKey: XSWTUTFLIBBLAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-tert-butyl-2-methylphenoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(4-tert-butyl-2-methylphenoxy)pyridine-3-carboxylic acid
• Synonyms: 6-(4-tert-butyl-2-methylphenoxy)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD13666599
• PubChem SID: 164334671
• PubChem CID: 43351897

CALCULATED PROPERTIES

• Acid pKa: 3.759214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8243206
• LogD (pH = 7.4): 1.2855345
• Log P: 4.5663786
• Molar Refractivity: 81.4187 cm^3
• Polarizability: 31.136059 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.222

Product Information

• Purity: 95%