methyl 5-ethylpyridine-2-carboxylate

• ChemBase ID: 173719
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1(cnc(cc1)C(=O)OC)CC
• Canonical SMILES: COC(=O)c1ccc(cn1)CC
• InChI: InChI=1S/C9H11NO2/c1-3-7-4-5-8(10-6-7)9(11)12-2/h4-6H,3H2,1-2H3
• InChIKey: JMRIMSFIKIBYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-ethylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-ethylpyridine-2-carboxylate
• Synonyms: 5-Ethyl-pyridine-2-carboxylic Acid Methyl Ester; Methyl 5-Ethyl-2-pyridine-carboxylate

Database IDs

• CAS Number: 13509-14-3
• PubChem SID: 164229629
• PubChem CID: 29983769

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9023826
• LogD (pH = 7.4): 1.9028844
• Log P: 1.9028907
• Molar Refractivity: 45.1966 cm^3
• Polarizability: 17.467276 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Oil

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere