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Heterocyclic Building Blocks
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[ CAS No. 92-43-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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3d Animation Molecule Structure of 92-43-3
Chemical Structure| 92-43-3
Chemical Structure| 92-43-3
Structure of 92-43-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 92-43-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 92-43-3 ]

SDS Specification
Alternatived Products of [ 92-43-3 ]

Product Details of [ 92-43-3 ]

CAS No. :92-43-3 MDL No. :MFCD00003094
Formula : C9H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :CMCWWLVWPDLCRM-UHFFFAOYSA-N
M.W : 162.19 Pubchem ID :7090
Synonyms :
1-phenyl-3-pyrazolidinone

Calculated chemistry of [ 92-43-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.19
TPSA : 32.34 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 0.89
Log Po/w (WLOGP) : 0.17
Log Po/w (MLOGP) : 1.38
Log Po/w (SILICOS-IT) : 1.12
Consensus Log Po/w : 1.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.71
Solubility : 3.16 mg/ml ; 0.0195 mol/l
Class : Very soluble
Log S (Ali) : -1.15
Solubility : 11.4 mg/ml ; 0.0702 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.52 mg/ml ; 0.00321 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 92-43-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P273-P301+P310 UN#:2811
Hazard Statements:H301-H411 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 92-43-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 92-43-3 ]
  • Downstream synthetic route of [ 92-43-3 ]

[ 92-43-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 92-43-3 ]
  • [ 1008-79-3 ]
YieldReaction ConditionsOperation in experiment
1.46 g With iron(III) chloride hexahydrate; sodium hydroxide In water at 80℃; 1-Phenylpyrrolidin-3-one (82.99mmoM.0eq)Dissolved with 5percent aqueous sodium hydroxide solution,Add ferric chloride hexahydrate (16.60 mmol, 0.2 eq), and pass the system to oxygen and keep the temperature at 80 °C. After the reaction is completed, add water to the reaction solution to quench the reaction, and adjust ΡΗ=1~2 with hydrochloric acid. The mixture was extracted with ethyl acetate. The organic layer was washed with saturated brine and dried over anhydrous sodium sulfate.Concentrated under reduced pressure, and the residue was purified by column chromatography (eluent: PE: ΕΑ = 2:1)The pale yellow solid product 1-phenyl-1H-pyrazol-3-ol (1.46 g, yield 11percent)
Reference： [1] European Journal of Organic Chemistry, 2011, # 27, p. 5323 - 5330
[2] Tetrahedron, 2009, vol. 65, # 37, p. 7817 - 7824
[3] Dyes and Pigments, 2010, vol. 85, # 3, p. 79 - 85
[4] Bulletin of the Korean Chemical Society, 2010, vol. 31, # 11, p. 3341 - 3347
[5] Journal of Chemical Research, 2015, vol. 39, # 10, p. 594 - 600
[6] Patent: CN108503587, 2018, A, . Location in patent: Paragraph 0144; 0149-0151
  • 2
  • [ 92-43-3 ]
  • [ 10575-90-3 ]
  • [ 1008-79-3 ]
Reference： [1] Russian Chemical Bulletin, 2006, vol. 55, # 11, p. 2008 - 2012

Tags: 92-43-3 synthesis path| 92-43-3 SDS| 92-43-3 COA| 92-43-3 purity| 92-43-3 application| 92-43-3 NMR| 92-43-3 COA| 92-43-3 structure

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