1-[4-fluoro(2H4)phenyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]butan-1-one

• ChemBase ID: 157390
• Molecular Formular: C19H22FN3O
• Molecular Mass: 327.3958832
• Monoisotopic Mass: 327.17469056
• SMILES: c1cc(ccc1C(=O)CCCN1CCN(CC1)c1ccccn1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H22FN3O/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/h1-2,5-10H,3-4,11-15H2
• InChIKey: XTKDAFGWCDAMPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-fluoro(^2H₄)phenyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]butan-1-one
• IUPAC Traditional name: 1-[4-fluoro(^2H₄)phenyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]butan-1-one
• Synonyms: 1-(4-Fluorophenyl-d4)-4-(4-(2-pyridinyl)-1-piperazinyl)-1-butanone; 4′-Fluoro-4-[4-(2-pyridyl)-1-piperazinyl]butyrophenone-d4; Azaperone-d4; 1-(4-氟苯基-d4)-4-(4-(2-吡啶基)-1-哌嗪基)-1-丁酮; 4′-氟-4-[4-(2-吡啶基)-1-哌嗪基]丁酰苯-d4; 阿扎哌隆-d4

Database IDs

• CAS Number: 1173021-72-1
• MDL Number: MFCD11975219
• PubChem SID: 162251527
• PubChem CID: 71312466

CALCULATED PROPERTIES

• Acid pKa: 16.395237
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3821964
• LogD (pH = 7.4): 3.006676
• Log P: 3.2057927
• Molar Refractivity: 94.2658 cm^3
• Polarizability: 35.423954 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C19D4H18FN3O

DETAILS

Sigma Aldrich - 32854

Legal Information
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