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

• ChemBase ID: 253346
• Molecular Formular: C7H15ClN2O2
• Molecular Mass: 194.6592
• Monoisotopic Mass: 194.08220541
• SMILES: N1(CC(=O)OC)CCNCC1.Cl
• Canonical SMILES: COC(=O)CN1CCNCC1.Cl
• InChI: InChI=1S/C7H14N2O2.ClH/c1-11-7(10)6-9-4-2-8-3-5-9;/h8H,2-6H2,1H3;1H
• InChIKey: GRABDBIXLNGWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09054704
• PubChem SID: 164309256
• PubChem CID: 17559628

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

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -0.111

Product Information

• Purity: 95%
• Salt Data: HCl