ethyl 2-methylpyridine-4-carboxylate

• ChemBase ID: 71055
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(c1cc(ncc1)C)OCC
• Canonical SMILES: CCOC(=O)c1ccnc(c1)C
• InChI: InChI=1S/C9H11NO2/c1-3-12-9(11)8-4-5-10-7(2)6-8/h4-6H,3H2,1-2H3
• InChIKey: WOMYMRWGDVTGQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methylpyridine-4-carboxylate
• IUPAC Traditional name: ethyl 2-methylpyridine-4-carboxylate
• Synonyms: Ethyl 2-methylpyridine-4-carboxylate

Database IDs

• CAS Number: 25635-17-0
• MDL Number: MFCD09746244
• PubChem SID: 162036761
• PubChem CID: 12243767

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2298969
• LogD (pH = 7.4): 1.2470056
• Log P: 1.2472285
• Molar Refractivity: 45.2665 cm^3
• Polarizability: 17.462427 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%