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

• ChemBase ID: 309372
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: C(#C)CN1CCNCC1
• Canonical SMILES: C#CCN1CCNCC1
• InChI: InChI=1S/C7H12N2/c1-2-5-9-6-3-8-4-7-9/h1,8H,3-7H2
• InChIKey: GWCSATTUAOHJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-yn-1-yl)piperazine
• IUPAC Traditional name: 1-(prop-2-yn-1-yl)piperazine
• Synonyms: 1-PROP-2-YNYLPIPERAZINE; 1-(2-propyn-1-yl)piperazine

Database IDs

• CAS Number: 52070-67-4
• MDL Number: MFCD08445213

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

Product Information

• Purity: 98%