methyl 4-methylpyridine-3-carboxylate

• ChemBase ID: 287344
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: O=C(OC)c1cnccc1C
• Canonical SMILES: Cc1ccncc1C(=O)OC
• InChI: InChI=1S/C8H9NO2/c1-6-3-4-9-5-7(6)8(10)11-2/h3-5H,1-2H3
• InChIKey: XEXPJABJVHEOCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 4-methylpyridine-3-carboxylate
• Synonyms: Methyl 4-methylnicotinate

Database IDs

• CAS Number: 33402-75-4
• MDL Number: MFCD09258869
• PubChem SID: 180672875
• PubChem CID: 10877301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2485358
• LogD (pH = 7.4): 1.27216
• Log P: 1.2724718
• Molar Refractivity: 40.9676 cm^3
• Polarizability: 15.62511 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%