methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate

• ChemBase ID: 93018
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: O=C(c1cc(ccc1)CN1CCN(CC1)C)OC
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCN(CC1)C
• InChI: InChI=1S/C14H20N2O2/c1-15-6-8-16(9-7-15)11-12-4-3-5-13(10-12)14(17)18-2/h3-5,10H,6-9,11H2,1-2H3
• InChIKey: XXFWNVBCLRIKNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate
• IUPAC Traditional name: methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate
• Synonyms: Methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate 97%; methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate

Database IDs

• CAS Number: 658689-29-3
• MDL Number: MFCD08271927
• PubChem SID: 162079716
• PubChem CID: 7537594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.79320234
• LogD (pH = 7.4): 0.97894
• Log P: 1.7652391
• Molar Refractivity: 72.6761 cm^3
• Polarizability: 28.11653 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%