methyl 2-(methylamino)pyridine-3-carboxylate

• ChemBase ID: 814639
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: O(C(=O)c1cccnc1NC)C
• Canonical SMILES: COC(=O)c1cccnc1NC
• InChI: InChI=1S/C8H10N2O2/c1-9-7-6(8(11)12-2)4-3-5-10-7/h3-5H,1-2H3,(H,9,10)
• InChIKey: OEFLXQWFXFCBSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(methylamino)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(methylamino)pyridine-3-carboxylate
• Synonyms: methyl 2-(methylamino)nicotinate

Database IDs

• CAS Number: 110457-42-6

CALCULATED PROPERTIES

• Acid pKa: 18.96237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3577904
• LogD (pH = 7.4): 1.4745564
• Log P: 1.476286
• Molar Refractivity: 46.4337 cm^3
• Polarizability: 16.85625 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%