2-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethan-1-ol hydrochloride

• ChemBase ID: 22083
• Molecular Formular: C12H17ClFN3O3
• Molecular Mass: 305.7330832
• Monoisotopic Mass: 305.09424732
• SMILES: c1(cc(c(cc1)N1CCN(CC1)CCO)[N+](=O)[O-])F.Cl
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1[N+](=O)[O-])F.Cl
• InChI: InChI=1S/C12H16FN3O3.ClH/c13-10-1-2-11(12(9-10)16(18)19)15-5-3-14(4-6-15)7-8-17;/h1-2,9,17H,3-8H2;1H
• InChIKey: QNYUCMBCXRSHEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanol hydrochloride
• Synonyms: 2-[4-(4-Fluoro-2-nitrophenyl)piperazin-1-yl]-ethanol hydrochloride; 2-[4-(4-Fluoro-2-nitrophenyl)piperazin-1-yl]ethanol hydrochloride; 1-(2-Hydroxyethyl)-4-(4-fluoro-2-nitrophenyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD08692462
• PubChem SID: 160985390
• PubChem CID: 44717561

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15380387
• LogD (pH = 7.4): 1.1854274
• Log P: 1.3209934
• Molar Refractivity: 70.3701 cm^3
• Polarizability: 25.569511 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-223°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false