3-(pyridin-3-yl)propanoic acid

• ChemBase ID: 74310
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: n1cc(ccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cccnc1
• InChI: InChI=1S/C8H9NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4H2,(H,10,11)
• InChIKey: WDGXIUUWINKTGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(pyridin-3-yl)propanoic acid
• Synonyms: 3-(3-Pyridyl)propionic acid; 3-Pyridinepropionic acid; 3-(3-Pyridine)propionic acid; 3-(3-Pyridyl)propionic acid; 3-(Pyridin-3-yl)propionic acid; 3-(2-Carboxyethyl)pyridine; 3-(Pyridin-3-yl)propanoic acid 98%; 3-(3-Pyridyl)propionic acid; 3-pyridin-3-ylpropanoic acid; 3-(3-吡啶基)丙酸; 3-吡啶丙酸; 3-(3-吡啶基)丙酸

Database IDs

• CAS Number: 3724-19-4
• EC Number: 000-000-0
• MDL Number: MFCD00274197
• Beilstein Number: 122232
• PubChem SID: 162039229; 24861714
• PubChem CID: 259624

CALCULATED PROPERTIES

• Acid pKa: 3.92831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.59883016
• LogD (pH = 7.4): -2.2165563
• Log P: -0.06887022
• Molar Refractivity: 39.8097 cm^3
• Polarizability: 15.4769535 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 160°C; 156-159°C; 156-160 °C(lit.); 156-160°C
• Hydrophobicity(logP): 0.406

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C8H9NO2

DETAILS

Sigma Aldrich - 349860

Packaging
1, 10 g in glass bottle