1-benzyl-4-(2-nitrothiophen-3-yl)piperazine

• ChemBase ID: 117985
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: c1([N+](=O)[O-])c(N2CCN(Cc3ccccc3)CC2)ccs1
• Canonical SMILES: [O-][N+](=O)c1sccc1N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C15H17N3O2S/c19-18(20)15-14(6-11-21-15)17-9-7-16(8-10-17)12-13-4-2-1-3-5-13/h1-6,11H,7-10,12H2
• InChIKey: ZKVIDOKDAAIBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(2-nitrothiophen-3-yl)piperazine
• IUPAC Traditional name: 1-benzyl-4-(2-nitrothiophen-3-yl)piperazine
• Synonyms: 1-Benzyl-4-(2-nitro-3-thienyl)piperazine

Database IDs

• MDL Number: MFCD16653332
• PubChem SID: 162091116
• PubChem CID: 33679795

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9616055
• LogD (pH = 7.4): 3.3723164
• Log P: 3.5393045
• Molar Refractivity: 84.7397 cm^3
• Polarizability: 31.601824 Å^3
• Polar Surface Area: 52.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.661

Product Information

• Purity: 95+%