1-(but-3-yn-1-yl)piperazine dihydrochloride

• ChemBase ID: 262266
• Molecular Formular: C8H16Cl2N2
• Molecular Mass: 211.13204
• Monoisotopic Mass: 210.06905388
• SMILES: C(#C)CCN1CCNCC1.Cl.Cl
• Canonical SMILES: C#CCCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C8H14N2.2ClH/c1-2-3-6-10-7-4-9-5-8-10;;/h1,9H,3-8H2;2*1H
• InChIKey: JQFCPMSJDVJDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(but-3-yn-1-yl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(but-3-yn-1-yl)piperazine dihydrochloride
• Synonyms: 1-(but-3-yn-1-yl)piperazine dihydrochloride

Database IDs

• MDL Number: MFCD12913112
• PubChem SID: 164318176
• PubChem CID: 45792013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1941736
• LogD (pH = 7.4): -1.8383826
• Log P: 0.17098536
• Molar Refractivity: 43.0787 cm^3
• Polarizability: 16.705782 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 0.341

Product Information

• Purity: 95%