1-(but-3-yn-1-yl)-4-methylpiperazine

• ChemBase ID: 801812
• Molecular Formular: C9H16N2
• Molecular Mass: 152.23674
• Monoisotopic Mass: 152.13134852
• SMILES: C1CN(CCN1CCC#C)C
• Canonical SMILES: CN1CCN(CC1)CCC#C
• InChI: InChI=1S/C9H16N2/c1-3-4-5-11-8-6-10(2)7-9-11/h1H,4-9H2,2H3
• InChIKey: GZBWIJDICIGGKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(but-3-yn-1-yl)-4-methylpiperazine
• IUPAC Traditional name: 1-(but-3-yn-1-yl)-4-methylpiperazine
• Synonyms: 1-(3-BUTYNYL)-4-METHYL-PIPERAZINE

Database IDs

• CAS Number: 388121-83-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.4890826
• LogD (pH = 7.4): -0.7897263
• Log P: 0.5540333
• Molar Refractivity: 48.3734 cm^3
• Polarizability: 18.55184 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%