ethyl 2-(6-methylpyridin-2-yl)acetate

• ChemBase ID: 290027
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: CCOC(=O)Cc1nc(C)ccc1
• Canonical SMILES: CCOC(=O)Cc1cccc(n1)C
• InChI: InChI=1S/C10H13NO2/c1-3-13-10(12)7-9-6-4-5-8(2)11-9/h4-6H,3,7H2,1-2H3
• InChIKey: AJXKDBXXGPKKPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(6-methylpyridin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(6-methylpyridin-2-yl)acetate
• Synonyms: Ethyl 2-(6-methylpyridin-2-yl)acetate

Database IDs

• CAS Number: 5552-83-0
• PubChem SID: 180675558
• PubChem CID: 288421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2951908
• LogD (pH = 7.4): 1.4115332
• Log P: 1.4132441
• Molar Refractivity: 48.9459 cm^3
• Polarizability: 19.32377 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%