4-(3-aminopropanoyl)piperazin-2-one hydrochloride

• ChemBase ID: 48800
• Molecular Formular: C7H14ClN3O2
• Molecular Mass: 207.65796
• Monoisotopic Mass: 207.07745438
• SMILES: N1(C(=O)CCN)CC(=O)NCC1.Cl
• Canonical SMILES: NCCC(=O)N1CCNC(=O)C1.Cl
• InChI: InChI=1S/C7H13N3O2.ClH/c8-2-1-7(12)10-4-3-9-6(11)5-10;/h1-5,8H2,(H,9,11);1H
• InChIKey: KMNJBJIEJCQCIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopropanoyl)piperazin-2-one hydrochloride
• IUPAC Traditional name: 4-(3-aminopropanoyl)piperazin-2-one hydrochloride
• Synonyms: 4-(3-Aminopropanoyl)-2-piperazinone hydrochloride

Database IDs

• MDL Number: MFCD13562050
• PubChem SID: 162053563
• PubChem CID: 53409888

CALCULATED PROPERTIES

• Acid pKa: 14.24192
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.4809113
• LogD (pH = 7.4): -4.258168
• Log P: -2.5468614
• Molar Refractivity: 43.1529 cm^3
• Polarizability: 16.899183 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false