4-(2-amino-3-phenylpropanoyl)piperazin-2-one hydrochloride

• ChemBase ID: 48887
• Molecular Formular: C13H18ClN3O2
• Molecular Mass: 283.75392
• Monoisotopic Mass: 283.10875451
• SMILES: N1(C(=O)C(Cc2ccccc2)N)CC(=O)NCC1.Cl
• Canonical SMILES: O=C1NCCN(C1)C(=O)C(Cc1ccccc1)N.Cl
• InChI: InChI=1S/C13H17N3O2.ClH/c14-11(8-10-4-2-1-3-5-10)13(18)16-7-6-15-12(17)9-16;/h1-5,11H,6-9,14H2,(H,15,17);1H
• InChIKey: CRYQMPLAIRDGQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-3-phenylpropanoyl)piperazin-2-one hydrochloride
• IUPAC Traditional name: 4-(2-amino-3-phenylpropanoyl)piperazin-2-one hydrochloride
• Synonyms: 4-(2-Amino-3-phenylpropanoyl)-2-piperazinone hydrochloride

Database IDs

• MDL Number: MFCD13562135
• PubChem SID: 162053650
• PubChem CID: 21710816

CALCULATED PROPERTIES

• Acid pKa: 14.250545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7035995
• LogD (pH = 7.4): -1.0356392
• Log P: -0.5587836
• Molar Refractivity: 67.5664 cm^3
• Polarizability: 26.437998 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false