methyl 2-methylpyridine-4-carboxylate

• ChemBase ID: 804479
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: O(C(=O)c1cc(ncc1)C)C
• Canonical SMILES: COC(=O)c1ccnc(c1)C
• InChI: InChI=1S/C8H9NO2/c1-6-5-7(3-4-9-6)8(10)11-2/h3-5H,1-2H3
• InChIKey: HHUNWJWOJPWLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methylpyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-methylpyridine-4-carboxylate
• Synonyms: METHYL 2-METHYLISONICOTINIC ACID

Database IDs

• CAS Number: 16830-24-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.87280977
• LogD (pH = 7.4): 0.890194
• Log P: 0.8904205
• Molar Refractivity: 40.5179 cm^3
• Polarizability: 15.626214 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%