methyl 4-(piperazin-1-ylmethyl)benzoate

• ChemBase ID: 66552
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(c1ccc(cc1)CN1CCNCC1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C13H18N2O2/c1-17-13(16)12-4-2-11(3-5-12)10-15-8-6-14-7-9-15/h2-5,14H,6-10H2,1H3
• InChIKey: XJIVYTXCTMWGLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(piperazin-1-ylmethyl)benzoate
• IUPAC Traditional name: methyl 4-(piperazin-1-ylmethyl)benzoate
• Synonyms: Methyl 4-piperazin-1-ylmethylbenzoate

Database IDs

• CAS Number: 86620-81-7
• MDL Number: MFCD05861650
• PubChem SID: 162032289
• PubChem CID: 7018627

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7859447
• LogD (pH = 7.4): -0.4559644
• Log P: 1.3821912
• Molar Refractivity: 67.3814 cm^3
• Polarizability: 26.273718 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%