4-(piperazin-1-yl)butan-1-ol dihydrochloride

• ChemBase ID: 144055
• Molecular Formular: C8H20Cl2N2O
• Molecular Mass: 231.1632
• Monoisotopic Mass: 230.09526863
• SMILES: C1CN(CCN1)CCCCO.Cl.Cl
• Canonical SMILES: OCCCCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C8H18N2O.2ClH/c11-8-2-1-5-10-6-3-9-4-7-10;;/h9,11H,1-8H2;2*1H
• InChIKey: QATLFLZVCMBWDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)butan-1-ol dihydrochloride
• IUPAC Traditional name: 4-(piperazin-1-yl)butan-1-ol dihydrochloride
• Synonyms: 4-Piperazin-1-ylbutan-1-ol dihydrochloride; 4-(piperazin-1-yl)butan-1-ol dihydrochloride

Database IDs

• MDL Number: MFCD05666701
• PubChem SID: 162238272
• PubChem CID: 17376915

CALCULATED PROPERTIES

• Log P: -0.4585385
• Molar Refractivity: 46.5458 cm^3
• Polarizability: 18.407972 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.972566
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8152623
• LogD (pH = 7.4): -2.459

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.638

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H20Cl2N2O

DETAILS

Sigma Aldrich - CBR00630

Other Notes
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