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

• ChemBase ID: 91202
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(CCN(CC1)Cc1ccc(cc1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCN(CC1)C
• InChI: InChI=1S/C14H20N2O2/c1-15-7-9-16(10-8-15)11-12-3-5-13(6-4-12)14(17)18-2/h3-6H,7-11H2,1-2H3
• InChIKey: MEYCYFIWDAQKQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 314268-40-1
• MDL Number: MFCD01467150
• PubChem SID: 162077906
• PubChem CID: 782222

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.909407
• LogD (pH = 7.4): 0.86469924
• Log P: 1.7652391
• Molar Refractivity: 72.6761 cm^3
• Polarizability: 28.116478 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%