1-ethyl-3-(thiophen-2-yl)piperazine

• ChemBase ID: 116952
• Molecular Formular: C10H16N2S
• Molecular Mass: 196.31244
• Monoisotopic Mass: 196.10341952
• SMILES: C1(c2sccc2)NCCN(C1)CC
• Canonical SMILES: CCN1CCNC(C1)c1cccs1
• InChI: InChI=1S/C10H16N2S/c1-2-12-6-5-11-9(8-12)10-4-3-7-13-10/h3-4,7,9,11H,2,5-6,8H2,1H3
• InChIKey: VPGQBHKVMNMYDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(thiophen-2-yl)piperazine
• IUPAC Traditional name: 1-ethyl-3-(thiophen-2-yl)piperazine
• Synonyms: 1-ethyl-3-(2-thienyl)piperazine

Database IDs

• MDL Number: MFCD21091951
• PubChem SID: 162101942
• PubChem CID: 66523635

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3007348
• LogD (pH = 7.4): 0.36786246
• Log P: 1.7081707
• Molar Refractivity: 56.6648 cm^3
• Polarizability: 22.35006 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.854

Product Information

• Purity: 95+%