ethyl 4-(piperazin-1-yl)benzoate

• ChemBase ID: 74376
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(c2ccc(cc2)C(=O)OCC)CCNCC1
• 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-(piperazin-1-yl)benzoate
• IUPAC Traditional name: ethyl 4-(piperazin-1-yl)benzoate
• Synonyms: 4-(1-Piperazinyl)benzoic Acid Ethyl Ester; Ethyl 4-Piperazinobenzoate; N-(4-Ethoxycarbonylphenyl)piperazine; 1-(4-Ethoxycarbonylphenyl)piperazine; 4-(Piperazin-1-yl)-benzoic acid ethyl ester; Ethyl 4-(piperazin-1-yl)benzoate; Ethyl 4-(1-piperazinyl)benzoate; 4-(1-哌嗪基)苯甲酸乙酯

Database IDs

• CAS Number: 80518-57-6
• MDL Number: MFCD04973340
• PubChem SID: 162039295
• PubChem CID: 2761178

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: 25.889458 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 89-90°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 97+%

DETAILS

Toronto Research Chemicals - E891610

Intermediate in the production of ABT 737

REFERENCES

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