ethyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate

• ChemBase ID: 112999
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: n1c(C(=O)OCC)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: CCOC(=O)c1ccc(cn1)CN1CCN(CC1)C
• InChI: InChI=1S/C14H21N3O2/c1-3-19-14(18)13-5-4-12(10-15-13)11-17-8-6-16(2)7-9-17/h4-5,10H,3,6-9,11H2,1-2H3
• InChIKey: CWQIPXOVFSXMFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
• Synonyms: ethyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate

Database IDs

• PubChem SID: 162106817
• PubChem CID: 71300227

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3788142
• LogD (pH = 7.4): 0.38570493
• Log P: 1.090225
• Molar Refractivity: 74.8958 cm^3
• Polarizability: 29.06748 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64 °C

Product Information

• Purity: >95%