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[ CAS No. 23928-51-0 ] {[proInfo.proName]}

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Chemical Structure| 23928-51-0
Chemical Structure| 23928-51-0
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Product Details of [ 23928-51-0 ]

CAS No. :23928-51-0 MDL No. :MFCD22394247
Formula : C8H5FN2O Boiling Point : -
Linear Structure Formula :- InChI Key :OHOASKMOTVHBHO-UHFFFAOYSA-N
M.W : 164.14 Pubchem ID :90046297
Synonyms :

Calculated chemistry of [ 23928-51-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.32
TPSA : 45.75 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 1.69
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 1.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.01
Solubility : 1.6 mg/ml ; 0.00978 mol/l
Class : Soluble
Log S (Ali) : -1.39
Solubility : 6.63 mg/ml ; 0.0404 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.0513 mg/ml ; 0.000313 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 23928-51-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 23928-51-0 ]

* 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.

  • Downstream synthetic route of [ 23928-51-0 ]

[ 23928-51-0 ] Synthesis Path-Downstream   1~2

YieldReaction ConditionsOperation in experiment
5-Fluor-phthalid (Schmelze) 1. Brom in CO2-Strom 2. (Rkprod.), in W., Δ 3. Hydrazin-Sulfat, in wss.NaOH;
  • 2
  • [ 1503785-54-3 ]
  • [ 23928-51-0 ]
YieldReaction ConditionsOperation in experiment
99% Stage #1: N,N-diethyl-4-fluoro-2-formylbenzamide With hydrazine hydrate In ethanol at 50℃; for 0.75h; Microwave irradiation; Stage #2: With ethanol; acetic acid at 150℃; for 2h; 6-Fluoro-2H-phthalazin-1-one A mixture of N,N-Diethyl-4-fluoro-2-formyl-benzamide (2.94 g, 13.2 mmol), hydrazine monohydrate (Sigma-Aldrich; 725 mg, 14.5 mmol), and EtOH (15 mL) was heated at 50 °C for 45 min in a large capacity microwave tube. Glacial AcOH (2 mL) was added and the mixture was heated at 150 °C for 2 h in a Biotage Initiator microwave. Saturated aqueous NaHC03 (75 mL) and EtOAc (70 mL) were added. The organic layer was washed with 5%> aqueous NaHC03 and then 50% aqueous brine. The aqueous layers were back-extracted with EtOAc (2 x 60 mL). The combined organic layers were dried (MgSC^), filtered, and evaporated to give 6-fluoro-2H- phthalazin-l-one (2.14 g, 99%) as a light yellow powder. LC/MS observed [M+H]+ 165.
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