ethyl 4-[(2,2,3,3,5,5,6,6-2H8)piperazin-1-yl]benzoate

• ChemBase ID: 168324
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: c1c(ccc(c1)N1CCNCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C13H18N2O2/c1-2-17-13(16)11-3-5-12(6-4-11)15-9-7-14-8-10-15/h3-6,14H,2,7-10H2,1H3
• InChIKey: OQEHTFFLOHTFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]benzoate
• IUPAC Traditional name: ethyl 4-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]benzoate
• Synonyms: 4-(1-Piperazinyl)benzoic Acid Ethyl Ester-d8; Ethyl 4-Piperazinobenzoate-d8; N-(4-Ethoxycarbonylphenyl)piperazine-d8; 1-(4-Ethoxycarbonylphenyl)piperazine-d8

Database IDs

• PubChem SID: 162262456
• PubChem CID: 71316509

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0832722
• LogD (pH = 7.4): 0.45374364
• Log P: 1.9056462
• Molar Refractivity: 68.0159 cm^3
• Polarizability: 25.89074 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - E891612

Intermediate in the production of labelled ABT 737

REFERENCES

• Kubota, D., et al.: Bioorg. Med. Chem., 14, 2089 (2006)
• Park, C., et al.: J. Med. Chem., 51, 6902 (2006)