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

• ChemBase ID: 48829
• Molecular Formular: C9H18ClN3O2
• Molecular Mass: 235.71112
• Monoisotopic Mass: 235.10875451
• SMILES: C(=O)(N1CC(=O)NCC1)C(N)C(C)C.Cl
• Canonical SMILES: O=C1NCCN(C1)C(=O)C(C(C)C)N.Cl
• InChI: InChI=1S/C9H17N3O2.ClH/c1-6(2)8(10)9(14)12-4-3-11-7(13)5-12;/h6,8H,3-5,10H2,1-2H3,(H,11,13);1H
• InChIKey: DYSKXECVVANFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562078
• PubChem SID: 162053592
• PubChem CID: 56831850

CALCULATED PROPERTIES

• Acid pKa: 14.401262
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8673458
• LogD (pH = 7.4): -2.194689
• Log P: -1.3276148
• Molar Refractivity: 51.943 cm^3
• Polarizability: 20.556536 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