3-(pyridin-4-yl)propanoic acid

• ChemBase ID: 19192
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(CCc1ccncc1)O
• Canonical SMILES: OC(=O)CCc1ccncc1
• InChI: InChI=1S/C8H9NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h3-6H,1-2H2,(H,10,11)
• InChIKey: WSXGQYDHJZKQQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(pyridin-4-yl)propanoic acid
• Synonyms: 3-pyridin-4-ylpropanoic acid; 3-Pyridin-4-yl-propionic acid; 4-(2-Carboxyethyl)pyridine; 3-(Pyridin-4-yl)propionic acid; 3-(Pyridin-4-yl)propanoic acid 98%; 3-Pyridin-4-yl-propionic acid; 3-(4-Pyridyl)propionic acid; 3-(pyridin-4-yl)propanoic acid

Database IDs

• CAS Number: 6318-43-0
• MDL Number: MFCD00084846
• Beilstein Number: 122234
• PubChem SID: 160982499
• PubChem CID: 233243

CALCULATED PROPERTIES

• Acid pKa: 3.940647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.58196443
• LogD (pH = 7.4): -2.1877694
• Log P: -0.2865124
• Molar Refractivity: 39.8097 cm^3
• Polarizability: 15.476806 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C; 231°C
• Hydrophobicity(logP): 0.406

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 97%