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

• ChemBase ID: 117986
• Molecular Formular: C8H11N3O2S
• Molecular Mass: 213.25684
• Monoisotopic Mass: 213.05719761
• SMILES: c1([N+](=O)[O-])c(N2CCNCC2)ccs1
• Canonical SMILES: [O-][N+](=O)c1sccc1N1CCNCC1
• InChI: InChI=1S/C8H11N3O2S/c12-11(13)8-7(1-6-14-8)10-4-2-9-3-5-10/h1,6,9H,2-5H2
• InChIKey: CHRRFCQOZLWXSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrothiophen-3-yl)piperazine
• IUPAC Traditional name: 1-(2-nitrothiophen-3-yl)piperazine
• Synonyms: 1-(2-Nitro-3-thienyl)piperazine

Database IDs

• MDL Number: MFCD16653333
• PubChem SID: 162089736
• PubChem CID: 33679799

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4905218
• LogD (pH = 7.4): 0.110868216
• Log P: 1.4317834
• Molar Refractivity: 54.8324 cm^3
• Polarizability: 20.247877 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.605

Product Information

• Purity: 95+%