ethyl 2-(5-methylpyridin-2-yl)acetate

• ChemBase ID: 815383
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: O(C(=O)Cc1ncc(cc1)C)CC
• Canonical SMILES: CCOC(=O)Cc1ccc(cn1)C
• InChI: InChI=1S/C10H13NO2/c1-3-13-10(12)6-9-5-4-8(2)7-11-9/h4-5,7H,3,6H2,1-2H3
• InChIKey: AQAVUXXKDILVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-methylpyridin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-methylpyridin-2-yl)acetate
• Synonyms: ethyl 2-(5-methylpyridin-2-yl)acetate

Database IDs

• CAS Number: 5552-82-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7176414
• LogD (pH = 7.4): 1.7942187
• Log P: 1.7952954
• Molar Refractivity: 49.3956 cm^3
• Polarizability: 19.323498 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%