1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazine

• ChemBase ID: 252116
• Molecular Formular: C13H15ClN2S
• Molecular Mass: 266.7896
• Monoisotopic Mass: 266.06444717
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN1CCNCC1
• Canonical SMILES: Clc1c(CN2CCNCC2)sc2c1cccc2
• InChI: InChI=1S/C13H15ClN2S/c14-13-10-3-1-2-4-11(10)17-12(13)9-16-7-5-15-6-8-16/h1-4,15H,5-9H2
• InChIKey: MFDZETPMGGQTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazine
• Synonyms: 1-[(3-chloro-1-benzothien-2-yl)methyl]piperazine

Database IDs

• MDL Number: MFCD08444218
• PubChem SID: 164308026
• PubChem CID: 9167379

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14636485
• LogD (pH = 7.4): 1.1737623
• Log P: 2.991223
• Molar Refractivity: 73.2851 cm^3
• Polarizability: 29.919607 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.66

Product Information

• Purity: 95%