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

• ChemBase ID: 55731
• Molecular Formular: C7H13ClN2O3
• Molecular Mass: 208.64272
• Monoisotopic Mass: 208.06146997
• SMILES: C1N(C(=O)CNC1)CC(=O)OC.Cl
• Canonical SMILES: COC(=O)CN1CCNCC1=O.Cl
• InChI: InChI=1S/C7H12N2O3.ClH/c1-12-7(11)5-9-3-2-8-4-6(9)10;/h8H,2-5H2,1H3;1H
• InChIKey: GFZKZOXUHOCLBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-oxopiperazin-1-yl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-(2-oxopiperazin-1-yl)acetate hydrochloride
• Synonyms: Methyl (2-oxopiperazin-1-yl)acetate hydrochloride

Database IDs

• CAS Number: 32705-79-6
• MDL Number: MFCD19103315
• PubChem SID: 162060494
• PubChem CID: 54759045

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1765342
• LogD (pH = 7.4): -1.7827417
• Log P: -1.6221333
• Molar Refractivity: 41.2783 cm^3
• Polarizability: 16.48347 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false