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

• ChemBase ID: 246944
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: C(=O)(Cc1cc(OCc2ncccc2)ccc1)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C14H13NO3/c16-14(17)9-11-4-3-6-13(8-11)18-10-12-5-1-2-7-15-12/h1-8H,9-10H2,(H,16,17)
• InChIKey: JREBDOQLTLBUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13481303
• PubChem SID: 164302854
• PubChem CID: 61398253

CALCULATED PROPERTIES

• Acid pKa: 3.4223056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22144195
• LogD (pH = 7.4): -1.2696068
• Log P: 1.3643597
• Molar Refractivity: 65.7623 cm^3
• Polarizability: 25.730253 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.604

Product Information

• Purity: 95%