1-(thiophen-3-ylmethyl)piperazine

• ChemBase ID: 118791
• Molecular Formular: C9H14N2S
• Molecular Mass: 182.28586
• Monoisotopic Mass: 182.08776946
• SMILES: c1(cscc1)CN1CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C9H14N2S/c1-6-12-8-9(1)7-11-4-2-10-3-5-11/h1,6,8,10H,2-5,7H2
• InChIKey: DCEFDTKYYGMWMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-3-ylmethyl)piperazine; 1-[(thiophen-3-yl)methyl]piperazine
• IUPAC Traditional name: 1-(thiophen-3-ylmethyl)piperazine
• Synonyms: 1-(3-thienylmethyl)piperazine dihydrochloride; 1-(thien-3-ylmethyl)piperazine; 1-(thiophen-3-ylmethyl)piperazine

Database IDs

• CAS Number: 130288-91-4
• MDL Number: MFCD05189254
• PubChem SID: 162107680
• PubChem CID: 3494696

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0288053
• LogD (pH = 7.4): -0.69311404
• Log P: 1.1591562
• Molar Refractivity: 52.4619 cm^3
• Polarizability: 20.504398 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20 - 22°C
• Partition Coefficient: 1.04
• Hydrophobicity(logP): 1.521

Product Information

• Purity: 95%; 95+%; 98%
• Salt Data: 2 HCl