tert-butyl 4-(2-nitrothiophen-3-yl)piperazine-1-carboxylate

• ChemBase ID: 117984
• Molecular Formular: C13H19N3O4S
• Molecular Mass: 313.37266
• Monoisotopic Mass: 313.1096271
• SMILES: c1([N+](=O)[O-])c(N2CCN(C(=O)OC(C)(C)C)CC2)ccs1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccsc1[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C13H19N3O4S/c1-13(2,3)20-12(17)15-7-5-14(6-8-15)10-4-9-21-11(10)16(18)19/h4,9H,5-8H2,1-3H3
• InChIKey: WGRCMNDSEJMTEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-nitrothiophen-3-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-nitrothiophen-3-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-nitro-3-thienyl)-1-piperazinecarboxylate

Database IDs

• MDL Number: MFCD16653331
• PubChem SID: 162098606
• PubChem CID: 33679792

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7149765
• LogD (pH = 7.4): 2.7149765
• Log P: 2.7149765
• Molar Refractivity: 79.8275 cm^3
• Polarizability: 29.886105 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.942

Product Information

• Purity: 95+%