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

• ChemBase ID: 277012
• Molecular Formular: C7H17Cl2N3O
• Molecular Mass: 230.13538
• Monoisotopic Mass: 229.07486754
• SMILES: C1(=O)NCCN(C1)CCCN.Cl.Cl
• Canonical SMILES: NCCCN1CCNC(=O)C1.Cl.Cl
• InChI: InChI=1S/C7H15N3O.2ClH/c8-2-1-4-10-5-3-9-7(11)6-10;;/h1-6,8H2,(H,9,11);2*1H
• InChIKey: MBXSXTWLJQJPJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopropyl)piperazin-2-one dihydrochloride
• IUPAC Traditional name: 4-(3-aminopropyl)piperazin-2-one dihydrochloride
• Synonyms: 4-(3-aminopropyl)piperazin-2-one dihydrochloride

Database IDs

• MDL Number: MFCD18483468
• PubChem SID: 164332922
• PubChem CID: 50944208

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

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): -0.418

Product Information

• Purity: 95%