1-(1-benzothiophen-3-ylmethyl)piperazine

• ChemBase ID: 251927
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: c1(csc2c1cccc2)CN1CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1csc2c1cccc2
• InChI: InChI=1S/C13H16N2S/c1-2-4-13-12(3-1)11(10-16-13)9-15-7-5-14-6-8-15/h1-4,10,14H,5-9H2
• InChIKey: ALTRVAXFQNIGFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-(1-benzothiophen-3-ylmethyl)piperazine
• Synonyms: 1-(1-benzothien-3-ylmethyl)piperazine

Database IDs

• MDL Number: MFCD05189264
• PubChem SID: 164307837
• PubChem CID: 4209520

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0319631
• LogD (pH = 7.4): 0.3227524
• Log P: 2.254739
• Molar Refractivity: 68.6962 cm^3
• Polarizability: 28.072962 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.905

Product Information

• Purity: 95%