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

• ChemBase ID: 48743
• Molecular Formular: C7H14ClN3O2
• Molecular Mass: 207.65796
• Monoisotopic Mass: 207.07745438
• SMILES: N1(C(=O)C(N)C)CC(=O)NCC1.Cl
• Canonical SMILES: O=C1NCCN(C1)C(=O)C(N)C.Cl
• InChI: InChI=1S/C7H13N3O2.ClH/c1-5(8)7(12)10-3-2-9-6(11)4-10;/h5H,2-4,8H2,1H3,(H,9,11);1H
• InChIKey: IEUQQEYLTKWGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562005
• PubChem SID: 162053506
• PubChem CID: 53409866

CALCULATED PROPERTIES

• Acid pKa: 14.241896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.6657853
• LogD (pH = 7.4): -2.9762595
• Log P: -2.21511
• Molar Refractivity: 42.9474 cm^3
• Polarizability: 16.899183 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