methyl 4-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoate

• ChemBase ID: 43909
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(=O)(c1ccc(cc1)OCCN1CCN(Cc2ccccc2)CC1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)OCCN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-25-21(24)19-7-9-20(10-8-19)26-16-15-22-11-13-23(14-12-22)17-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3
• InChIKey: DMIVYUHBOFJZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoate
• IUPAC Traditional name: methyl 4-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoate
• Synonyms: methyl 4-[2-(4-benzylpiperazino)ethoxy]benzenecarboxylate; Methyl 4-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoate; Methyl 4-[2-(4-benzylpiperazino)ethoxy]-benzenecarboxylate

Database IDs

• CAS Number: 937601-91-7
• MDL Number: MFCD08689770
• PubChem SID: 162048672
• PubChem CID: 18526183

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.77779114
• LogD (pH = 7.4): 2.5523164
• Log P: 3.4092886
• Molar Refractivity: 103.2283 cm^3
• Polarizability: 40.23513 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60 °C; 58-60°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%