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[ CAS No. 343-01-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 343-01-1
Chemical Structure| 343-01-1
Structure of 343-01-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 343-01-1 ]

CAS No. :343-01-1 MDL No. :MFCD00001150
Formula : C13H7FO Boiling Point : -
Linear Structure Formula :- InChI Key :CNCFLCLXJBPMIR-UHFFFAOYSA-N
M.W : 198.19 Pubchem ID :96016
Synonyms :

Calculated chemistry of [ 343-01-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.27
TPSA : 17.07 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) : -4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 3.73
Log Po/w (WLOGP) : 3.46
Log Po/w (MLOGP) : 3.01
Log Po/w (SILICOS-IT) : 4.05
Consensus Log Po/w : 3.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.01
Solubility : 0.0193 mg/ml ; 0.0000976 mol/l
Class : Moderately soluble
Log S (Ali) : -3.78
Solubility : 0.0329 mg/ml ; 0.000166 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.36
Solubility : 0.000869 mg/ml ; 0.00000439 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.2

Safety of [ 343-01-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 343-01-1 ]

* 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 [ 343-01-1 ]

[ 343-01-1 ] Synthesis Path-Downstream   1~7

  • 2
  • [ 343-01-1 ]
  • [ 27487-66-7 ]
  • 2-(3,4-dimethoxy-phenyl)-5-(2-fluoro-9<i>H</i>-fluoren-9-ylamino)-2-isopropyl-pentanenitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
48.2% Stage #1: 2-fluoro-9H-fluoren-9-one; D 620 With titanium(IV) isopropylate at 20℃; Stage #2: With sodium cyanoborohydride at 20℃; for 20h;
  • 3
  • [ 345-69-7 ]
  • [ 343-01-1 ]
YieldReaction ConditionsOperation in experiment
71% With palladium diacetate; silver(l) oxide In trifluoroacetic acid at 130℃; for 30h; Inert atmosphere;
  • 4
  • [ 192863-46-0 ]
  • [ 343-01-1 ]
YieldReaction ConditionsOperation in experiment
73% With dipotassium peroxodisulfate; tetraethylammonium bromide In 1,2-dichloro-ethane at 120℃; for 36h; Inert atmosphere;
72% With tert.-butylhydroperoxide; ferrocene In decane; acetonitrile at 20 - 90℃; for 24h;
42% With carbon tetrabromide; oxygen In neat (no solvent) at 140℃;
  • 5
  • [ 352-34-1 ]
  • [ 172732-52-4 ]
  • [ 343-01-1 ]
  • 6
  • [ 1841-57-2 ]
  • [ 343-01-1 ]
YieldReaction ConditionsOperation in experiment
98% With chloro(1,5-cyclooctadiene)rhodium(I) dimer; 2,2-dimethylpropanoic anhydride; 1,2-bis-(diphenylphosphino)ethane; potassium iodide at 160℃; for 0.5h; Inert atmosphere; Microwave irradiation; Sealed tube;
80% With potassium carbonate; triphenylphosphine In 1,2-dichloro-ethane at 20℃; for 24h; Irradiation; Schlenk technique; Green chemistry; Fluorenones 2a-o; General Procedure General procedure: Biarylcarboxylic acid 1 (0.1 mmol), Ir[dF(CF3)ppy]2(dtbbpy)PF6(2.3 mg, 0.02 mmol), Ph3P (78.6 mg, 0.3 mmol), K2CO3 (10.4 mg,0.075 mmol) and DCE (2 mL) were added to a 10 mL Schlenk tube equipped with a magnetic stir bar. The tube was placed ata distance of ~5 cm from 2 blue LEDs (45 W) under air, and theresulting solution was stirred for 24 h. After the reaction wascomplete (monitored by TLC), the mixture was concentratedunder vacuum to remove DCE and the residue was purified bysilica gel column chromatography (hexane/EtOAc = 20:1 to 5:1)to afford the product 2.
58% With 2,6-dimethylpyridine; fac-tris(2-phenylpyridinato-N,C2')iridium(III); dimethyl dicarbonate In N,N-dimethyl-formamide at 25℃; Schlenk technique; Inert atmosphere; Irradiation;
Multi-step reaction with 2 steps 1: thionyl chloride / chloroform 2: aluminum (III) chloride
Multi-step reaction with 2 steps 1: thionyl chloride / chloroform / Reflux 2: aluminum (III) chloride / dichloromethane
Multi-step reaction with 2 steps 1: (bis-(2-methoxyethyl)amino)sulfur trufluoride / dichloromethane / 0.12 h / 0 °C / Schlenk technique; Inert atmosphere 2: palladium diacetate; tricyclohexylphosphine; potassium fluoride / 5,5-dimethyl-1,3-cyclohexadiene / 40 h / 120 °C / Inert atmosphere; Sealed tube; Glovebox

  • 7
  • [ 1429337-44-9 ]
  • [ 1864-94-4 ]
  • [ 343-01-1 ]
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