methyl 2-(piperazin-1-yl)benzoate

• ChemBase ID: 294327
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: O=C(OC)c1ccccc1N1CCNCC1
• Canonical SMILES: COC(=O)c1ccccc1N1CCNCC1
• InChI: InChI=1S/C12H16N2O2/c1-16-12(15)10-4-2-3-5-11(10)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3
• InChIKey: XGNPSKXFPSPTDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(piperazin-1-yl)benzoate
• IUPAC Traditional name: methyl 2-(piperazin-1-yl)benzoate
• Synonyms: Methyl 2-(piperazin-1-yl)benzoate

Database IDs

• CAS Number: 159974-63-7
• MDL Number: MFCD06656931
• PubChem SID: 180679858
• PubChem CID: 10932975

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4220033
• LogD (pH = 7.4): 0.13480818
• Log P: 1.5488383
• Molar Refractivity: 63.2673 cm^3
• Polarizability: 24.050821 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%