ethyl 5-methylpyridine-2-carboxylate

• ChemBase ID: 65973
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: n1c(C(=O)OCC)ccc(c1)C
• Canonical SMILES: CCOC(=O)c1ccc(cn1)C
• InChI: InChI=1S/C9H11NO2/c1-3-12-9(11)8-5-4-7(2)6-10-8/h4-6H,3H2,1-2H3
• InChIKey: QURWMBHAPRCRJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methylpyridine-2-carboxylate
• IUPAC Traditional name: ethyl 5-methylpyridine-2-carboxylate
• Synonyms: Ethyl 5-methylpyridine-2-carboxylate; Ethyl 5-methylpicolinate

Database IDs

• CAS Number: 55876-82-9
• MDL Number: MFCD10566273
• PubChem SID: 162031712
• PubChem CID: 12243769

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8145659
• LogD (pH = 7.4): 1.815123
• Log P: 1.81513
• Molar Refractivity: 45.3442 cm^3
• Polarizability: 17.46799 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Bp: 90 - 92 @ 0.1mmHg °C
• Boiling Point: 90-92°C/0.1mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 97%