2-(5-methoxypyridin-3-yl)acetic acid

• ChemBase ID: 248533
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(Cc1cc(cnc1)OC)O
• Canonical SMILES: COc1cc(CC(=O)O)cnc1
• InChI: InChI=1S/C8H9NO3/c1-12-7-2-6(3-8(10)11)4-9-5-7/h2,4-5H,3H2,1H3,(H,10,11)
• InChIKey: CATHWLAMDAUIGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxypyridin-3-yl)acetic acid
• IUPAC Traditional name: (5-methoxypyridin-3-yl)acetic acid
• Synonyms: 2-(5-methoxypyridin-3-yl)acetic acid

Database IDs

• MDL Number: MFCD09924936
• PubChem SID: 164304443
• PubChem CID: 55267810

CALCULATED PROPERTIES

• Acid pKa: 3.3889208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5464752
• LogD (pH = 7.4): -3.041565
• Log P: -0.7494379
• Molar Refractivity: 41.6719 cm^3
• Polarizability: 16.193472 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.337

Product Information

• Purity: 95%