2-(pyridin-3-yloxy)propanoic acid

• ChemBase ID: 276535
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(C(Oc1cnccc1)C)O
• Canonical SMILES: OC(=O)C(Oc1cccnc1)C
• InChI: InChI=1S/C8H9NO3/c1-6(8(10)11)12-7-3-2-4-9-5-7/h2-6H,1H3,(H,10,11)
• InChIKey: ZREDEAUTHWGQBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yloxy)propanoic acid
• IUPAC Traditional name: 2-(pyridin-3-yloxy)propanoic acid
• Synonyms: 2-(pyridin-3-yloxy)propanoic acid

Database IDs

• MDL Number: MFCD09034756
• PubChem SID: 164332445
• PubChem CID: 22668209

CALCULATED PROPERTIES

• Acid pKa: 3.1125274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2066826
• LogD (pH = 7.4): -2.6542578
• Log P: -0.48337337
• Molar Refractivity: 40.9428 cm^3
• Polarizability: 16.196354 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.663

Product Information

• Purity: 95%