3-(pyridin-3-yloxy)propanoic acid

• ChemBase ID: 267077
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(CCOc1cnccc1)O
• Canonical SMILES: OC(=O)CCOc1cccnc1
• InChI: InChI=1S/C8H9NO3/c10-8(11)3-5-12-7-2-1-4-9-6-7/h1-2,4,6H,3,5H2,(H,10,11)
• InChIKey: BOJXNJWVAMSISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09034760
• PubChem SID: 164322987
• PubChem CID: 23008478

CALCULATED PROPERTIES

• Acid pKa: 3.5680134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3698347
• LogD (pH = 7.4): -2.905828
• Log P: -0.6790435
• Molar Refractivity: 41.1483 cm^3
• Polarizability: 16.196913 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.614

Product Information

• Purity: 95%