4-[2-(methylamino)acetyl]piperazin-2-one hydrochloride

• ChemBase ID: 48772
• Molecular Formular: C7H14ClN3O2
• Molecular Mass: 207.65796
• Monoisotopic Mass: 207.07745438
• SMILES: N1(C(=O)CNC)CC(=O)NCC1.Cl
• Canonical SMILES: CNCC(=O)N1CCNC(=O)C1.Cl
• InChI: InChI=1S/C7H13N3O2.ClH/c1-8-4-7(12)10-3-2-9-6(11)5-10;/h8H,2-5H2,1H3,(H,9,11);1H
• InChIKey: XXYLMZDXPQAKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(methylamino)acetyl]piperazin-2-one hydrochloride
• IUPAC Traditional name: 4-[2-(methylamino)acetyl]piperazin-2-one hydrochloride
• Synonyms: 4-[2-(Methylamino)acetyl]-2-piperazinone hydrochloride

Database IDs

• MDL Number: MFCD13562028
• PubChem SID: 162053535
• PubChem CID: 56831822

CALCULATED PROPERTIES

• Acid pKa: 14.2418995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.1637783
• LogD (pH = 7.4): -3.4940758
• Log P: -2.3512938
• Molar Refractivity: 43.2281 cm^3
• Polarizability: 16.899183 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false