3-methyl-1-[2-oxo-2-(piperazin-1-yl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione hydrochloride

• ChemBase ID: 271172
• Molecular Formular: C11H16ClN3O3
• Molecular Mass: 273.71604
• Monoisotopic Mass: 273.08801907
• SMILES: N1(C(=O)C(=CC1=O)C)CC(=O)N1CCNCC1.Cl
• Canonical SMILES: O=C(N1CCNCC1)CN1C(=O)C=C(C1=O)C.Cl
• InChI: InChI=1S/C11H15N3O3.ClH/c1-8-6-9(15)14(11(8)17)7-10(16)13-4-2-12-3-5-13;/h6,12H,2-5,7H2,1H3;1H
• InChIKey: YZQWZAAELUTJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[2-oxo-2-(piperazin-1-yl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione hydrochloride
• IUPAC Traditional name: 3-methyl-1-[2-oxo-2-(piperazin-1-yl)ethyl]pyrrole-2,5-dione hydrochloride
• Synonyms: 3-methyl-1-[2-oxo-2-(piperazin-1-yl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione hydrochloride

Database IDs

• MDL Number: MFCD17977096
• PubChem SID: 164327082
• PubChem CID: 50988151

CALCULATED PROPERTIES

• Acid pKa: 15.133367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.709046
• LogD (pH = 7.4): -1.9950035
• Log P: -1.4342119
• Molar Refractivity: 61.0608 cm^3
• Polarizability: 23.37831 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): -0.047

Product Information

• Purity: 95%