4-(2-amino-2-methylpropanoyl)piperazin-2-one hydrochloride

• ChemBase ID: 48858
• Molecular Formular: C8H16ClN3O2
• Molecular Mass: 221.68454
• Monoisotopic Mass: 221.09310445
• SMILES: N1(C(=O)C(N)(C)C)CC(=O)NCC1.Cl
• Canonical SMILES: O=C1NCCN(C1)C(=O)C(N)(C)C.Cl
• InChI: InChI=1S/C8H15N3O2.ClH/c1-8(2,9)7(13)11-4-3-10-6(12)5-11;/h3-5,9H2,1-2H3,(H,10,12);1H
• InChIKey: PRCHJUDEFQDPGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-2-methylpropanoyl)piperazin-2-one hydrochloride
• IUPAC Traditional name: 4-(2-amino-2-methylpropanoyl)piperazin-2-one hydrochloride
• Synonyms: 4-(2-Amino-2-methylpropanoyl)-2-piperazinone hydrochloride

Database IDs

• MDL Number: MFCD13562107
• PubChem SID: 162053621
• PubChem CID: 56831864

CALCULATED PROPERTIES

• Acid pKa: 14.327977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.4047756
• LogD (pH = 7.4): -2.7615683
• Log P: -1.7823441
• Molar Refractivity: 47.6607 cm^3
• Polarizability: 18.72639 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false