3-(pyridin-2-yl)propanoic acid

• ChemBase ID: 265348
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(CCc1ncccc1)O
• Canonical SMILES: OC(=O)CCc1ccccn1
• InChI: InChI=1S/C8H9NO2/c10-8(11)5-4-7-3-1-2-6-9-7/h1-3,6H,4-5H2,(H,10,11)
• InChIKey: AZYKGQOIAGPVCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(pyridin-2-yl)propanoic acid
• Synonyms: 3-(pyridin-2-yl)propanoic acid; 3-pyridin-2-ylpropanoic acid

Database IDs

• CAS Number: 15197-75-8
• MDL Number: MFCD00995159
• PubChem SID: 164321258
• PubChem CID: 564292

CALCULATED PROPERTIES

• Acid pKa: 3.866809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82411236
• LogD (pH = 7.4): -2.4351432
• Log P: -0.19142321
• Molar Refractivity: 39.3859 cm^3
• Polarizability: 15.477421 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.406

Product Information

• Purity: 95%