ethyl 3-methylpyridine-2-carboxylate

• ChemBase ID: 815704
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: O(C(=O)c1c(cccn1)C)CC
• Canonical SMILES: CCOC(=O)c1ncccc1C
• InChI: InChI=1S/C9H11NO2/c1-3-12-9(11)8-7(2)5-4-6-10-8/h4-6H,3H2,1-2H3
• InChIKey: VKKVFRWNHZHHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methylpyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-methylpyridine-2-carboxylate
• Synonyms: ethyl 3-methylpicolinate

Database IDs

• CAS Number: 58997-10-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.814442
• LogD (pH = 7.4): 1.8151214
• Log P: 1.81513
• Molar Refractivity: 45.3442 cm^3
• Polarizability: 17.468973 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%