3-(pyridin-4-yl)butanoic acid

• ChemBase ID: 237374
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(CC(c1ccncc1)C)O
• Canonical SMILES: CC(c1ccncc1)CC(=O)O
• InChI: InChI=1S/C9H11NO2/c1-7(6-9(11)12)8-2-4-10-5-3-8/h2-5,7H,6H2,1H3,(H,11,12)
• InChIKey: KYSQGRVBIOODEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06411249
• PubChem SID: 164293284
• PubChem CID: 5185904

CALCULATED PROPERTIES

• Acid pKa: 4.0564156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22068298
• LogD (pH = 7.4): -1.846878
• Log P: 0.070395656
• Molar Refractivity: 44.3583 cm^3
• Polarizability: 17.311401 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.805

Product Information

• Purity: 95%