1-(4-fluorophenyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]butan-1-ol

• ChemBase ID: 157376
• Molecular Formular: C19H24FN3O
• Molecular Mass: 329.4117632
• Monoisotopic Mass: 329.19034062
• SMILES: c1ccnc(c1)N1CCN(CC1)CCCC(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C(CCCN1CCN(CC1)c1ccccn1)O
• InChI: InChI=1S/C19H24FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10,18,24H,3-4,11-15H2
• InChIKey: LVXYAFNPMXCRJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]butan-1-ol
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]butan-1-ol
• Synonyms: α-(4-Fluorophenyl)-4-(2-pyridinyl)-1-piperazinebutanol; 1-(4-Fluorophenyl)-4-(4-pyridin-2-yl-piperazin-1-yl)butan-1-ol; Azaperol; α-(4-氟苯基)-4-(2-吡啶基)-1-哌嗪丁醇; 1-(4-氟苯基)-4-(4-吡啶-2-基-哌嗪-1-基)丁烷-1-醇; 阿扎哌醇

Database IDs

• CAS Number: 2804-05-9
• MDL Number: MFCD04112622
• Beilstein Number: 568396
• PubChem SID: 162251513
• PubChem CID: 3080589

CALCULATED PROPERTIES

• Acid pKa: 14.44242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70654404
• LogD (pH = 7.4): 2.5928795
• Log P: 3.1193569
• Molar Refractivity: 94.9948 cm^3
• Polarizability: 35.957592 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C19H24FN3O

DETAILS

Sigma Aldrich - 32738

Legal Information
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