1-(4-fluorophenyl)piperazine

• ChemBase ID: 34698
• Molecular Formular: C10H13FN2
• Molecular Mass: 180.2220232
• Monoisotopic Mass: 180.10627665
• SMILES: N1(c2ccc(cc2)F)CCNCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C10H13FN2/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2
• InChIKey: AVJKDKWRVSSJPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)piperazine
• IUPAC Traditional name: 1-(4-fluorophenyl)piperazine; para-fluorophenylpiperazine
• Synonyms: 1-(p-Fluorophenyl)piperazine; N-(4-Fluorophenyl)piperazine; N-(p-Fluorophenyl)piperazine; p-Fluorophenylpiperazine; 1-(4-Fluorophenyl)piperazine; 1-(4-Fluorophenyl)piperazine; 4-(1-Piperazinyl)fluorobenzene; 1-(4-氟苯基)哌嗪

Database IDs

• CAS Number: 2252-63-3
• EC Number: 218-846-6
• MDL Number: MFCD00005960
• Beilstein Number: 610723
• PubChem SID: 160998005; 24851481
• PubChem CID: 75260

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3196967
• LogD (pH = 7.4): 0.19442567
• Log P: 1.6880633
• Molar Refractivity: 51.4584 cm^3
• Polarizability: 19.28306 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White Low Melting Solid
• Melting Point: 30-33 °C(lit.); 30-33°C
• Boiling Point: 118-123 °C/0.1 mmHg(lit.); 120°C/0.1mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Refractive Index: 1.5600

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2923
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-36/37/38; 25-34
• Safety Statements: 26; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H314; H302-H315-H319-H335
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Gene Information: rat ... Chrnb2(54239)

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C10H13FN2

DETAILS

Sigma Aldrich - 191337

Packaging
10, 50 g in glass bottle

Toronto Research Chemicals - F595795

1-(4-Fluorophenyl)piperazine is a major metabolite of Niaparazine, a sedative, hypnotic drug. Metabolites of Niaprazine occurred by N-dealkylation, N-dearylation, aromatic hydroxylation and N-oxidation.

REFERENCES

• Antia, U., et al.: J. Pharm. Pharmac., 61, 877 (2009)