2-(pyridin-3-yl)acetic acid

• ChemBase ID: 67448
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1c(cccn1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cccnc1
• InChI: InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)
• InChIKey: WGNUNYPERJMVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)acetic acid
• IUPAC Traditional name: 3-pyridylacetic acid
• Synonyms: 3-Pyridineacetic acid; 3-(Carboxymethyl)pyridine; (Pyridin-3-yl)acetic acid 98%; 3-Pyridineacetic acid HCl; 3-PYRIDYLACETIC ACID HYDROCHLORIDE; 2-(pyridin-3-yl)acetic acid

Database IDs

• CAS Number: 6419-36-9; 501-81-5
• EC Number: 229-148-6
• MDL Number: MFCD00066302
• PubChem SID: 162033183
• PubChem CID: 108

CALCULATED PROPERTIES

• Acid pKa: 3.6136642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1818379
• LogD (pH = 7.4): -2.749379
• Log P: -0.59330404
• Molar Refractivity: 35.2087 cm^3
• Polarizability: 13.643388 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C; 144-146°C; 161-163°C
• Hydrophobicity(logP): -0.083

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >98%; 95%; 95+%; 97%

DETAILS

MP Biomedicals - 02193559

Hydrochloride
Purity: >98%