2-(piperazin-1-yl)pentan-1-ol dihydrochloride

• ChemBase ID: 285176
• Molecular Formular: C9H22Cl2N2O
• Molecular Mass: 245.18978
• Monoisotopic Mass: 244.11091869
• SMILES: N1(C(CO)CCC)CCNCC1.Cl.Cl
• Canonical SMILES: CCCC(N1CCNCC1)CO.Cl.Cl
• InChI: InChI=1S/C9H20N2O.2ClH/c1-2-3-9(8-12)11-6-4-10-5-7-11;;/h9-10,12H,2-8H2,1H3;2*1H
• InChIKey: ICRFIACPMBQBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)pentan-1-ol dihydrochloride
• IUPAC Traditional name: 2-(piperazin-1-yl)pentan-1-ol dihydrochloride
• Synonyms: 2-(piperazin-1-yl)pentan-1-ol dihydrochloride

Database IDs

• MDL Number: MFCD20731207
• PubChem SID: 180670707
• PubChem CID: 56828097

CALCULATED PROPERTIES

• Acid pKa: 15.1126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1465654
• LogD (pH = 7.4): -1.8252674
• Log P: 0.34780517
• Molar Refractivity: 50.5796 cm^3
• Polarizability: 20.25109 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.554

Product Information

• Purity: 95%