ethyl 3-phenylpiperazine-1-carboxylate

• ChemBase ID: 73561
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(C(=O)OCC)CC(c2ccccc2)NCC1
• Canonical SMILES: CCOC(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C13H18N2O2/c1-2-17-13(16)15-9-8-14-12(10-15)11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3
• InChIKey: XTUSUBACDGCSGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-phenylpiperazine-1-carboxylate
• IUPAC Traditional name: ethyl 3-phenylpiperazine-1-carboxylate
• Synonyms: 1-Ethoxycarbonyl-3-phenylpiperazine; Ethyl 3-phenylpiperazine-1-carboxylate; 3-Phenylpiperazine-1-carboxylic acid ethyl ester; Ethyl 3-phenylpiperazine-1-carboxylate; 3-苯基哌嗪-1-甲酸乙酯

Database IDs

• CAS Number: 904814-49-9
• MDL Number: MFCD06245430
• PubChem SID: 162038480
• PubChem CID: 2771740

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.05886754
• LogD (pH = 7.4): 1.4275392
• Log P: 1.6414747
• Molar Refractivity: 65.6697 cm^3
• Polarizability: 25.91243 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-65°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: 95%