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

• ChemBase ID: 75189
• Molecular Formular: C7H16Cl2N2O2
• Molecular Mass: 231.12014
• Monoisotopic Mass: 230.05888312
• SMILES: N1CC(NCC1)CC(=O)OC.Cl.Cl
• Canonical SMILES: COC(=O)CC1NCCNC1.Cl.Cl
• InChI: InChI=1S/C7H14N2O2.2ClH/c1-11-7(10)4-6-5-8-2-3-9-6;;/h6,8-9H,2-5H2,1H3;2*1H
• InChIKey: BAKVEPAYECKEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(piperazin-2-yl)acetate dihydrochloride
• IUPAC Traditional name: methyl 2-(piperazin-2-yl)acetate dihydrochloride
• Synonyms: 2-(2-Methoxy-2-oxoethyl)piperazine dihydrochloride; Methyl (piperazin-2-yl)acetate dihydrochloride

Database IDs

• CAS Number: 394709-83-2
• MDL Number: MFCD04038937
• PubChem SID: 162040107
• PubChem CID: 24820711

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8084297
• LogD (pH = 7.4): -2.2214768
• Log P: -0.80814964
• Molar Refractivity: 40.6721 cm^3
• Polarizability: 16.72713 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive