2-(pyridin-3-yloxy)acetic acid

• ChemBase ID: 17152
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(OCC(=O)O)cccnc1
• Canonical SMILES: OC(=O)COc1cccnc1
• InChI: InChI=1S/C7H7NO3/c9-7(10)5-11-6-2-1-3-8-4-6/h1-4H,5H2,(H,9,10)
• InChIKey: MBEPWLCDXKKANL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yloxy)acetic acid
• IUPAC Traditional name: (pyridin-3-yloxy)acetic acid
• Synonyms: (Pyridin-3-yloxy)acetic acid hydrochloride; (Pyridin-3-yloxy)-acetic acid; 3-Pyridyloxyacetic acid; 3-吡啶氧基乙酸

Database IDs

• CAS Number: 86649-57-2
• MDL Number: MFCD04039772; MFCD09997611
• PubChem SID: 160980459
• PubChem CID: 3159630

CALCULATED PROPERTIES

• Acid pKa: 2.9835997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8013268
• LogD (pH = 7.4): -3.2330894
• Log P: -1.0842544
• Molar Refractivity: 36.4489 cm^3
• Polarizability: 14.372784 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-212°C
• Partition Coefficient: 0.134

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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+%; 98%
• Salt Data: HCl