1-(prop-2-yn-1-yl)piperazine dihydrochloride

• ChemBase ID: 253564
• Molecular Formular: C7H14Cl2N2
• Molecular Mass: 197.10546
• Monoisotopic Mass: 196.05340382
• SMILES: C(#C)CN1CCNCC1.Cl.Cl
• Canonical SMILES: C#CCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C7H12N2.2ClH/c1-2-5-9-6-3-8-4-7-9;;/h1,8H,3-7H2;2*1H
• InChIKey: QUAVZGFCRQIHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-yn-1-yl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(prop-2-yn-1-yl)piperazine dihydrochloride
• Synonyms: 1-prop-2-ynylpiperazine dihydrochloride

Database IDs

• CAS Number: 90000-39-8
• MDL Number: MFCD00039029
• PubChem SID: 164309474
• PubChem CID: 16300889

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2912374
• LogD (pH = 7.4): -1.9583441
• Log P: -0.11767585
• Molar Refractivity: 38.3237 cm^3
• Polarizability: 14.859955 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 0.362

Product Information

• Purity: 95%
• Salt Data: 2HCl