ethyl 2-[(2-ethoxy-2-oxoethyl)amino]pyridine-3-carboxylate

• ChemBase ID: 163770
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: c1cnc(c(c1)C(=O)OCC)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNc1ncccc1C(=O)OCC
• InChI: InChI=1S/C12H16N2O4/c1-3-17-10(15)8-14-11-9(6-5-7-13-11)12(16)18-4-2/h5-7H,3-4,8H2,1-2H3,(H,13,14)
• InChIKey: MCVBVLULRACASZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-ethoxy-2-oxoethyl)amino]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-[(2-ethoxy-2-oxoethyl)amino]pyridine-3-carboxylate
• Synonyms: 2-[(2-Ethoxy-2-oxoethyl)amino]-3-pyridinecarboxylic Acid Ethyl Ester; Ethyl 2-(Ethylcarboxymethylamino)nicotinate; 2-(Carboxymethylamino) Nicotinic Acid Diethyl Ester

Database IDs

• PubChem SID: 162257905
• PubChem CID: 60810683

CALCULATED PROPERTIES

• Acid pKa: 18.413225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8136599
• LogD (pH = 7.4): 1.8137778
• Log P: 1.8137792
• Molar Refractivity: 66.7846 cm^3
• Polarizability: 25.020779 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid