1-(thiophen-3-ylmethyl)piperazine dihydrochloride

• ChemBase ID: 263520
• Molecular Formular: C9H16Cl2N2S
• Molecular Mass: 255.20774
• Monoisotopic Mass: 254.04112488
• SMILES: c1(cscc1)CN1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)Cc1cscc1.Cl.Cl
• InChI: InChI=1S/C9H14N2S.2ClH/c1-6-12-8-9(1)7-11-4-2-10-3-5-11;;/h1,6,8,10H,2-5,7H2;2*1H
• InChIKey: JRHGQUKITAOWDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-3-ylmethyl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(thiophen-3-ylmethyl)piperazine dihydrochloride
• Synonyms: 1-(thiophen-3-ylmethyl)piperazine dihydrochloride

Database IDs

• MDL Number: MFCD13196105
• PubChem SID: 164319430
• PubChem CID: 45792358

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

• Hydrophobicity(logP): 1.521

Product Information

• Purity: 95%