1-(3-methyl-1-benzothiophene-2-carbonyl)piperazine hydrochloride

• ChemBase ID: 278626
• Molecular Formular: C14H17ClN2OS
• Molecular Mass: 296.81558
• Monoisotopic Mass: 296.07501185
• SMILES: c1(sc2c(c1C)cccc2)C(=O)N1CCNCC1.Cl
• Canonical SMILES: O=C(c1sc2c(c1C)cccc2)N1CCNCC1.Cl
• InChI: InChI=1S/C14H16N2OS.ClH/c1-10-11-4-2-3-5-12(11)18-13(10)14(17)16-8-6-15-7-9-16;/h2-5,15H,6-9H2,1H3;1H
• InChIKey: GWLVJFMCPSAJLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1-benzothiophene-2-carbonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(3-methyl-1-benzothiophene-2-carbonyl)piperazine hydrochloride
• Synonyms: 1-[(3-methyl-1-benzothiophen-2-yl)carbonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD20233487
• PubChem SID: 164334536
• PubChem CID: 53626283

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.016780604
• LogD (pH = 7.4): 1.697103
• Log P: 2.2571955
• Molar Refractivity: 73.8506 cm^3
• Polarizability: 29.267124 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 2.417

Product Information

• Purity: 95%