6-[3-methyl-4-(propan-2-yl)phenoxy]pyridine-3-carboxylic acid

• ChemBase ID: 278933
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c1(C(=O)O)cnc(Oc2cc(c(cc2)C(C)C)C)cc1
• Canonical SMILES: OC(=O)c1ccc(nc1)Oc1ccc(c(c1)C)C(C)C
• InChI: InChI=1S/C16H17NO3/c1-10(2)14-6-5-13(8-11(14)3)20-15-7-4-12(9-17-15)16(18)19/h4-10H,1-3H3,(H,18,19)
• InChIKey: KXFZOMKBSJITPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-methyl-4-(propan-2-yl)phenoxy]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(4-isopropyl-3-methylphenoxy)pyridine-3-carboxylic acid
• Synonyms: 6-[3-methyl-4-(propan-2-yl)phenoxy]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD13352724
• PubChem SID: 164334843
• PubChem CID: 28539759

CALCULATED PROPERTIES

• Acid pKa: 3.759278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5243328
• LogD (pH = 7.4): 0.9855142
• Log P: 4.2663317
• Molar Refractivity: 76.9436 cm^3
• Polarizability: 29.295414 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 4.773

Product Information

• Purity: 95%