2-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoic acid hydrochloride

• ChemBase ID: 14900
• Molecular Formular: C9H17ClN2O3
• Molecular Mass: 236.69588
• Monoisotopic Mass: 236.09277009
• SMILES: N1(C(C(=O)NCC1)(C)C)C(C(=O)O)C.Cl
• Canonical SMILES: OC(=O)C(N1CCNC(=O)C1(C)C)C.Cl
• InChI: InChI=1S/C9H16N2O3.ClH/c1-6(7(12)13)11-5-4-10-8(14)9(11,2)3;/h6H,4-5H2,1-3H3,(H,10,14)(H,12,13);1H
• InChIKey: AHOVJQIWYRSEGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoic acid hydrochloride
• Synonyms: 2-(2,2-Dimethyl-3-oxo-piperazin-1-yl)-propionic acid hydrochloride

Database IDs

• MDL Number: MFCD06800616
• PubChem SID: 160978207
• PubChem CID: 45074901

CALCULATED PROPERTIES

• Acid pKa: 3.1840868
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1373909
• LogD (pH = 7.4): -2.973486
• Log P: -2.1118493
• Molar Refractivity: 50.6083 cm^3
• Polarizability: 19.891874 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false