ethyl 6-(pyrrolidin-1-yl)pyridine-3-carboxylate

• ChemBase ID: 799591
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: O(C(=O)c1ccc(nc1)N1CCCC1)CC
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CCCC1
• InChI: InChI=1S/C12H16N2O2/c1-2-16-12(15)10-5-6-11(13-9-10)14-7-3-4-8-14/h5-6,9H,2-4,7-8H2,1H3
• InChIKey: GBMFXFWSILETIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(pyrrolidin-1-yl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-(pyrrolidin-1-yl)pyridine-3-carboxylate
• Synonyms: ethyl 6-(pyrrolidin-1-yl)nicotinate

Database IDs

• CAS Number: 897399-74-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.182138
• LogD (pH = 7.4): 2.2236001
• Log P: 2.224157
• Molar Refractivity: 62.9581 cm^3
• Polarizability: 23.475117 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%