4-(pyridin-4-yl)butanoic acid

• ChemBase ID: 17145
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(O)CCCc1ccncc1
• Canonical SMILES: OC(=O)CCCc1ccncc1
• InChI: InChI=1S/C9H11NO2/c11-9(12)3-1-2-8-4-6-10-7-5-8/h4-7H,1-3H2,(H,11,12)
• InChIKey: LTEOZJKVMBWJRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 102878-73-9
• MDL Number: MFCD00673154
• PubChem SID: 160980452
• PubChem CID: 3159625

CALCULATED PROPERTIES

• Acid pKa: 4.072712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.052502885
• LogD (pH = 7.4): -1.6801645
• Log P: 0.23625462
• Molar Refractivity: 44.4107 cm^3
• Polarizability: 17.311892 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false