methyl 2-(pyridin-3-yl)acetate

• ChemBase ID: 813658
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: O(C(=O)Cc1cnccc1)C
• Canonical SMILES: COC(=O)Cc1cccnc1
• InChI: InChI=1S/C8H9NO2/c1-11-8(10)5-7-3-2-4-9-6-7/h2-4,6H,5H2,1H3
• InChIKey: PZXIEBDIPWIRGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(pyridin-3-yl)acetate
• IUPAC Traditional name: methyl 2-(pyridin-3-yl)acetate
• Synonyms: methyl 2-(pyridin-3-yl)acetate

Database IDs

• CAS Number: 39998-25-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.459383
• LogD (pH = 7.4): 0.5380879
• Log P: 0.53921574
• Molar Refractivity: 39.9778 cm^3
• Polarizability: 15.723006 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%