methyl 2,6-dimethylpyridine-4-carboxylate

• ChemBase ID: 89169
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: n1c(cc(cc1C)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C9H11NO2/c1-6-4-8(9(11)12-3)5-7(2)10-6/h4-5H,1-3H3
• InChIKey: MLDMYLXCMZTSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-dimethylpyridine-4-carboxylate
• IUPAC Traditional name: methyl 2,6-dimethylpyridine-4-carboxylate
• Synonyms: Methyl 2,6-dimethylpyridine-4-carboxylate; 2,6-Dimethyl-4-(methoxycarbonyl)pyridine; Methyl 2,6-dimethylisonicotinate

Database IDs

• CAS Number: 142896-15-9
• PubChem SID: 162076052
• PubChem CID: 12183953

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.93923
• LogD (pH = 7.4): 1.0206445
• Log P: 1.0217907
• Molar Refractivity: 45.1094 cm^3
• Polarizability: 17.38769 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon