4-(pyridin-3-yloxy)butanoic acid

• ChemBase ID: 284913
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(O)CCCOc1cnccc1
• Canonical SMILES: OC(=O)CCCOc1cccnc1
• InChI: InChI=1S/C9H11NO3/c11-9(12)4-2-6-13-8-3-1-5-10-7-8/h1,3,5,7H,2,4,6H2,(H,11,12)
• InChIKey: INOVLUVEWFOEHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yloxy)butanoic acid
• IUPAC Traditional name: 4-(pyridin-3-yloxy)butanoic acid
• Synonyms: 4-(pyridin-3-yloxy)butanoic acid

Database IDs

• MDL Number: MFCD16666371
• PubChem SID: 180670444
• PubChem CID: 56828712

CALCULATED PROPERTIES

• Acid pKa: 3.740147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9820874
• LogD (pH = 7.4): -2.562032
• Log P: -0.32645637
• Molar Refractivity: 45.9033 cm^3
• Polarizability: 18.02454 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.042

Product Information

• Purity: 95%