2-[3-(pyridin-4-ylmethoxy)phenyl]acetic acid

• ChemBase ID: 247124
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: C(=O)(Cc1cc(OCc2ccncc2)ccc1)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)OCc1ccncc1
• InChI: InChI=1S/C14H13NO3/c16-14(17)9-12-2-1-3-13(8-12)18-10-11-4-6-15-7-5-11/h1-8H,9-10H2,(H,16,17)
• InChIKey: IXBPBCHPODMZRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-4-ylmethoxy)phenyl]acetic acid
• IUPAC Traditional name: [3-(pyridin-4-ylmethoxy)phenyl]acetic acid
• Synonyms: 2-[3-(pyridin-4-ylmethoxy)phenyl]acetic acid

Database IDs

• MDL Number: MFCD13481295
• PubChem SID: 164303034
• PubChem CID: 61398183

CALCULATED PROPERTIES

• Acid pKa: 3.7408392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4182794
• LogD (pH = 7.4): -1.1565403
• Log P: 0.9748492
• Molar Refractivity: 66.2845 cm^3
• Polarizability: 25.728874 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.604

Product Information

• Purity: 95%