2-(pyridin-3-yl)propanoic acid

• ChemBase ID: 270177
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(C(c1cnccc1)C)O
• Canonical SMILES: OC(=O)C(c1cccnc1)C
• InChI: InChI=1S/C8H9NO2/c1-6(8(10)11)7-3-2-4-9-5-7/h2-6H,1H3,(H,10,11)
• InChIKey: RVSGAPGURIPIFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15197-75-8
• MDL Number: MFCD14585027; MFCD00995159
• PubChem SID: 164326087
• PubChem CID: 10511017

CALCULATED PROPERTIES

• Acid pKa: 3.7224658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5841146
• LogD (pH = 7.4): -2.175109
• Log P: -0.0051564714
• Molar Refractivity: 39.7832 cm^3
• Polarizability: 15.475324 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 0.226

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%