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

• ChemBase ID: 144374
• Molecular Formular: C7H16ClN3O
• Molecular Mass: 193.67444
• Monoisotopic Mass: 193.09818983
• SMILES: C1CN(CC(=O)N1)CCCN.Cl
• Canonical SMILES: NCCCN1CCNC(=O)C1.Cl
• InChI: InChI=1S/C7H15N3O.ClH/c8-2-1-4-10-5-3-9-7(11)6-10;/h1-6,8H2,(H,9,11);1H
• InChIKey: APPWVGDBXGVLFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18428103
• PubChem SID: 162238589
• PubChem CID: 53398962

CALCULATED PROPERTIES

• Acid pKa: 14.680881
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.4851375
• LogD (pH = 7.4): -4.422108
• Log P: -1.8236628
• Molar Refractivity: 43.6378 cm^3
• Polarizability: 17.160337 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H16ClN3O

DETAILS

Sigma Aldrich - CBR01034

Analysis Note
may contain up to 2 eq HCl and/or 0.5 eq water
Other Notes
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Legal Information
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