4-(pyridin-2-yl)butanoic acid

• ChemBase ID: 19246
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(O)CCCc1ncccc1
• Canonical SMILES: OC(=O)CCCc1ccccn1
• InChI: InChI=1S/C9H11NO2/c11-9(12)6-3-5-8-4-1-2-7-10-8/h1-2,4,7H,3,5-6H2,(H,11,12)
• InChIKey: HUWVYTTVLDALOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)butanoic acid
• IUPAC Traditional name: 4-(pyridin-2-yl)butanoic acid
• Synonyms: 4-(Pyridin-2-yl)butanoic acid; 4-Pyridin-2-yl-butyric acid

Database IDs

• CAS Number: 102879-51-6
• MDL Number: MFCD00234552
• PubChem SID: 160982553
• PubChem CID: 13737171

CALCULATED PROPERTIES

• Acid pKa: 3.9980962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25106305
• LogD (pH = 7.4): -1.9074416
• Log P: 0.31093284
• Molar Refractivity: 43.9869 cm^3
• Polarizability: 17.312498 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

Product Information

• Purity: 95+%