ethyl 6-(4-benzylpiperazin-1-yl)pyridine-2-carboxylate

• ChemBase ID: 61883
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: n1c(N2CCN(Cc3ccccc3)CC2)cccc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccc(n1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-2-24-19(23)17-9-6-10-18(20-17)22-13-11-21(12-14-22)15-16-7-4-3-5-8-16/h3-10H,2,11-15H2,1H3
• InChIKey: RZRSCEMCRCQYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(4-benzylpiperazin-1-yl)pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-(4-benzylpiperazin-1-yl)pyridine-2-carboxylate
• Synonyms: Ethyl 6-(4-benzylpiperazin-1-yl)pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD20921602
• PubChem SID: 162027622
• PubChem CID: 66545192

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3824961
• LogD (pH = 7.4): 3.091507
• Log P: 3.5758028
• Molar Refractivity: 95.7078 cm^3
• Polarizability: 36.436123 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%