2-(pyridin-2-yloxy)acetic acid

• ChemBase ID: 117137
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: C(=O)(COc1ncccc1)O
• Canonical SMILES: OC(=O)COc1ccccn1
• InChI: InChI=1S/C7H7NO3/c9-7(10)5-11-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)
• InChIKey: NLVYFXLILFDECX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yloxy)acetic acid
• IUPAC Traditional name: (pyridin-2-yloxy)acetic acid
• Synonyms: (pyridin-2-yloxy)acetic acid

Database IDs

• CAS Number: 58530-50-0
• MDL Number: MFCD01646171
• PubChem SID: 162101948
• PubChem CID: 817720

CALCULATED PROPERTIES

• Molar Refractivity: 36.7624 cm^3
• Polarizability: 14.375584 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.211226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.704256
• LogD (pH = 7.4): -2.7910395
• Log P: -0.036735214

PROPERTIES

Physical Property

• Partition Coefficient: 0.54

Product Information

• Purity: 95+%