methyl 4-[2-(piperazin-1-yl)acetamido]benzoate dihydrochloride

• ChemBase ID: 55247
• Molecular Formular: C14H21Cl2N3O3
• Molecular Mass: 350.24084
• Monoisotopic Mass: 349.09599691
• SMILES: C(=O)(Nc1ccc(C(=O)OC)cc1)CN1CCNCC1.Cl.Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C14H19N3O3.2ClH/c1-20-14(19)11-2-4-12(5-3-11)16-13(18)10-17-8-6-15-7-9-17;;/h2-5,15H,6-10H2,1H3,(H,16,18);2*1H
• InChIKey: LVROPQSCQXPFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(piperazin-1-yl)acetamido]benzoate dihydrochloride
• IUPAC Traditional name: methyl 4-[2-(piperazin-1-yl)acetamido]benzoate dihydrochloride
• Synonyms: Methyl 4-[(piperazin-1-ylacetyl)amino]benzoate dihydrochloride

Database IDs

• MDL Number: MFCD13857434
• PubChem SID: 162060010
• PubChem CID: 56773513

CALCULATED PROPERTIES

• Acid pKa: 12.815751
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4497712
• LogD (pH = 7.4): -0.94892955
• Log P: 0.5700033
• Molar Refractivity: 77.1307 cm^3
• Polarizability: 29.328575 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false