3-(piperazin-1-yl)azepan-2-one hydrochloride

• ChemBase ID: 279120
• Molecular Formular: C10H20ClN3O
• Molecular Mass: 233.7383
• Monoisotopic Mass: 233.12948996
• SMILES: C1(=O)C(N2CCNCC2)CCCCN1.Cl
• Canonical SMILES: O=C1NCCCCC1N1CCNCC1.Cl
• InChI: InChI=1S/C10H19N3O.ClH/c14-10-9(3-1-2-4-12-10)13-7-5-11-6-8-13;/h9,11H,1-8H2,(H,12,14);1H
• InChIKey: TWAWWBLQUPHERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)azepan-2-one hydrochloride
• IUPAC Traditional name: 3-(piperazin-1-yl)azepan-2-one hydrochloride
• Synonyms: 3-(piperazin-1-yl)azepan-2-one hydrochloride

Database IDs

• MDL Number: MFCD20233598
• PubChem SID: 164335030
• PubChem CID: 54595148

CALCULATED PROPERTIES

• Acid pKa: 14.645542
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4623098
• LogD (pH = 7.4): -1.9543346
• Log P: -0.3887197
• Molar Refractivity: 55.4343 cm^3
• Polarizability: 21.952879 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.017

Product Information

• Purity: 95%