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

• ChemBase ID: 255065
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: c1(ncc(C(=O)OCC)cc1)N1CCNCC1
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C12H17N3O2/c1-2-17-12(16)10-3-4-11(14-9-10)15-7-5-13-6-8-15/h3-4,9,13H,2,5-8H2,1H3
• InChIKey: AMCQVTYZNLAJHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 132521-78-9
• MDL Number: MFCD00894968
• PubChem SID: 164310975
• PubChem CID: 14987933

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6648782
• LogD (pH = 7.4): -0.08368747
• Log P: 1.2824314
• Molar Refractivity: 66.1725 cm^3
• Polarizability: 25.00396 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 0.662

Product Information

• Purity: 95%