1-(4-fluoro-5-methyl-2-nitrophenyl)piperazine hydrochloride

• ChemBase ID: 53751
• Molecular Formular: C11H15ClFN3O2
• Molecular Mass: 275.7071032
• Monoisotopic Mass: 275.08368264
• SMILES: c1([N+](=O)[O-])c(N2CCNCC2)cc(c(c1)F)C.Cl
• Canonical SMILES: Cc1cc(N2CCNCC2)c(cc1F)[N+](=O)[O-].Cl
• InChI: InChI=1S/C11H14FN3O2.ClH/c1-8-6-10(14-4-2-13-3-5-14)11(15(16)17)7-9(8)12;/h6-7,13H,2-5H2,1H3;1H
• InChIKey: DSHAPVZARCLESC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-5-methyl-2-nitrophenyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(4-fluoro-5-methyl-2-nitrophenyl)piperazine hydrochloride
• Synonyms: 1-(4-Fluoro-5-methyl-2-nitrophenyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD18157665
• PubChem SID: 162058514
• PubChem CID: 53396469

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.80866414
• LogD (pH = 7.4): 0.76856196
• Log P: 2.1414688
• Molar Refractivity: 63.8243 cm^3
• Polarizability: 22.997122 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274 °C; 272-274°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%