1-[(4-fluorophenyl)methyl]piperazine

• ChemBase ID: 24784
• Molecular Formular: C11H15FN2
• Molecular Mass: 194.2486032
• Monoisotopic Mass: 194.12192671
• SMILES: N1(Cc2ccc(F)cc2)CCNCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C11H15FN2/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2
• InChIKey: OOSZCNKVJAVHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]piperazine
• Synonyms: 1-[(4-fluorophenyl)methyl]piperazine; 1-[(4-Fluorophenyl)methyl]piperazine; 1-(4-Fluorobenzyl)piperazine; 1-(4-Fluoro-benzyl)-piperazine; 1-(4-Fluorobenzyl)piperazine; 1-(4-氟苄基)哌嗪

Database IDs

• CAS Number: 70931-28-1
• MDL Number: MFCD01075234
• PubChem SID: 24883437; 160988091
• PubChem CID: 796563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6211846
• LogD (pH = 7.4): -0.29938278
• Log P: 1.5214162
• Molar Refractivity: 55.5725 cm^3
• Polarizability: 21.50417 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.365
• Hydrophobicity(logP): 2.018

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C11H15FN2

DETAILS

Sigma Aldrich - 646164

Packaging
1, 5 g in glass bottle
Application
Precursor involved in the synthesis of a variety of biologically active molecules including:
• Chemokine antagonists1
• Pyrido[1,2-a]benzimidazoles with cytotoxic and antiplasmodial activity2
• Pyrimidine derivatives as cholinesterase and Aβ-aggregation inhibitors3
• Chlorokojic acid derivatives with antibacterial and antiviral activities4
• EGFR and Aurora A kinase inhibitors5
• Neurokinin-2 receptor antagonists6