1-{[5-(2-nitrophenyl)thiophen-2-yl]methyl}piperazine

• ChemBase ID: 255627
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: [N+](=O)(c1c(c2sc(cc2)CN2CCNCC2)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1c1ccc(s1)CN1CCNCC1
• InChI: InChI=1S/C15H17N3O2S/c19-18(20)14-4-2-1-3-13(14)15-6-5-12(21-15)11-17-9-7-16-8-10-17/h1-6,16H,7-11H2
• InChIKey: KYIVPMPGFGHZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(2-nitrophenyl)thiophen-2-yl]methyl}piperazine
• IUPAC Traditional name: 1-{[5-(2-nitrophenyl)thiophen-2-yl]methyl}piperazine
• Synonyms: 1-{[5-(2-nitrophenyl)thien-2-yl]methyl}piperazine

Database IDs

• MDL Number: MFCD09971616
• PubChem SID: 164311537
• PubChem CID: 28819316

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3366408
• LogD (pH = 7.4): 1.0052494
• Log P: 2.8755112
• Molar Refractivity: 84.491 cm^3
• Polarizability: 33.32796 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.38

Product Information

• Purity: 95%