2-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}ethan-1-ol

• ChemBase ID: 9596
• Molecular Formular: C13H19FN2O
• Molecular Mass: 238.3011632
• Monoisotopic Mass: 238.14814146
• SMILES: c1(ccc(cc1)CN1CCN(CC1)CCO)F
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C13H19FN2O/c14-13-3-1-12(2-4-13)11-16-7-5-15(6-8-16)9-10-17/h1-4,17H,5-11H2
• InChIKey: KCZHNDKCJQKXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}ethanol
• Synonyms: 1-(4-Fluorobenzyl)-4-(2-hydroxyethyl)piperazine; 1-(4-Fluorobenzyl)-4-(2-hydroxyethyl)piperazine 97%; 2-[4-(4-fluorobenzyl)piperazino]ethan-1-ol; 4-(4-Fluorobenzyl)-1-piperazineethanol; 1-(4-Fluorobenzyl)-4-(2-hydroxyethyl)piperazine; 1-(4-氟苄基)-4-(2-羟乙基)哌嗪

Database IDs

• CAS Number: 174561-11-6
• MDL Number: MFCD00203973
• PubChem SID: 160972903
• PubChem CID: 693807

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2590007
• LogD (pH = 7.4): 0.5060195
• Log P: 1.2143621
• Molar Refractivity: 67.1595 cm^3
• Polarizability: 25.811167 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-56°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%