methyl 2-(piperazin-1-yl)acetate dihydrochloride

• ChemBase ID: 55155
• Molecular Formular: C7H16Cl2N2O2
• Molecular Mass: 231.12014
• Monoisotopic Mass: 230.05888312
• SMILES: C1NCCN(C1)CC(=O)OC.Cl.Cl
• Canonical SMILES: COC(=O)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C7H14N2O2.2ClH/c1-11-7(10)6-9-4-2-8-3-5-9;;/h8H,2-6H2,1H3;2*1H
• InChIKey: CDYBIEKUAQBESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(piperazin-1-yl)acetate dihydrochloride
• IUPAC Traditional name: methyl 2-(piperazin-1-yl)acetate dihydrochloride
• Synonyms: Methyl piperazin-1-ylacetate dihydrochloride

Database IDs

• CAS Number: 82516-17-4
• MDL Number: MFCD13857435
• PubChem SID: 162059918
• PubChem CID: 53398818

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8385108
• LogD (pH = 7.4): -2.5257
• Log P: -0.7218815
• Molar Refractivity: 41.5972 cm^3
• Polarizability: 16.72713 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false