1-(4-acetylpiperazin-1-yl)-3-aminopropan-1-one hydrochloride

• ChemBase ID: 272067
• Molecular Formular: C9H18ClN3O2
• Molecular Mass: 235.71112
• Monoisotopic Mass: 235.10875451
• SMILES: N1(C(=O)CCN)CCN(C(=O)C)CC1.Cl
• Canonical SMILES: NCCC(=O)N1CCN(CC1)C(=O)C.Cl
• InChI: InChI=1S/C9H17N3O2.ClH/c1-8(13)11-4-6-12(7-5-11)9(14)2-3-10;/h2-7,10H2,1H3;1H
• InChIKey: XVBIHUFEURWNQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylpiperazin-1-yl)-3-aminopropan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-acetylpiperazin-1-yl)-3-aminopropan-1-one hydrochloride
• Synonyms: 1-(4-acetylpiperazin-1-yl)-3-aminopropan-1-one hydrochloride

Database IDs

• MDL Number: MFCD06796421
• PubChem SID: 164327977
• PubChem CID: 2756284

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.130091
• LogD (pH = 7.4): -3.9073534
• Log P: -2.1960394
• Molar Refractivity: 52.6397 cm^3
• Polarizability: 20.556536 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -1.254

Product Information

• Purity: 95%