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[ CAS No. 6050-80-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6050-80-2
Chemical Structure| 6050-80-2
Chemical Structure| 6050-80-2
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Product Details of [ 6050-80-2 ]

CAS No. :6050-80-2 MDL No. :MFCD29763014
Formula : C12H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YXVNSYLJLOZDBQ-UHFFFAOYSA-N
M.W : 184.19 Pubchem ID :12543773
Synonyms :

Calculated chemistry of [ 6050-80-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.08
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.49
TPSA : 26.3 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) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 2.53
Log Po/w (SILICOS-IT) : 3.23
Consensus Log Po/w : 2.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.131 mg/ml ; 0.00071 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.291 mg/ml ; 0.00158 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.0103 mg/ml ; 0.0000558 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 6050-80-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6050-80-2 ]

* 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 [ 6050-80-2 ]

[ 6050-80-2 ] Synthesis Path-Downstream   1~11

  • 1
  • N,N-Diethyl-2-(1-hydroxy-naphthalen-2-yl)-acetamide [ No CAS ]
  • [ 6050-80-2 ]
YieldReaction ConditionsOperation in experiment
91% With trifluoroacetic acid In toluene for 1h; Heating;
YieldReaction ConditionsOperation in experiment
Rk. mit Benzoesaeureanhydrid u. Natriumbenzoat (CO2, 170-180grad, 3 Std.) anschl. Zers. mit K2CO3-lsg. (Dampfbad) - > 3-Benzoyl-6,7-benzo-cumaranon-(2);
  • 4
  • [ 85630-40-6 ]
  • [ 6050-80-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 82 percent / 1.) LDA; 2.) aq. satd. NH4Cl / tetrahydrofuran / 6.5 h / -78 - 0 °C 2: 91 percent / TFA / toluene / 1 h / Heating
  • 5
  • Diethyl-carbamic acid 2-bromo-naphthalen-1-yl ester [ No CAS ]
  • [ 6050-80-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 78 percent / n-BuLi / tetrahydrofuran / -78 °C 2: 82 percent / 1.) LDA; 2.) aq. satd. NH4Cl / tetrahydrofuran / 6.5 h / -78 - 0 °C 3: 91 percent / TFA / toluene / 1 h / Heating
  • 6
  • [ 92024-79-8 ]
  • [ 6050-80-2 ]
YieldReaction ConditionsOperation in experiment
83% With 2,6-lutidine N-oxide; tetrafluoroboric acid diethyl ether In 1,4-dioxane at 80℃; for 5h;
83% With 2,6-lutidine N-oxide; tetrafluoroboric acid diethyl ether In 1,4-dioxane at 80℃; for 3h;
51% With 2,6-lutidine N-oxide; tetrafluoroboric acid diethyl ether In 1,4-dioxane at 80℃; for 5h; 6 Synthesis of Compound 12 Diethyl tetrafluoroborate (49mg, 0.3mmol, 0.1eq.) was added sequentially to a 25 mL two-mouth flask Dissolved in dioxane solution and 2,6-dimethyl-N- oxidine (369 mg, 3 mmol, 0.1 eq.), followed by the addition of compound 11 (552 mg, 3 mmol, 1.0 eq.), reacted at 80 °C for 5 h. The reaction mixture was concentrated under reduced pressure to concentrate the brown-black oil, and the crude product was separated by silica gel column chromatography to obtain compound 12 (282mg, red solid), with a yield of 51%
  • 7
  • [ 90-15-3 ]
  • [ 6050-80-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: sodium hydroxide / dimethyl sulfoxide / 2 h / 20 °C 2: n-butyllithium / diethyl ether / 4 h / -78 - -40 °C / Schlenk technique; Inert atmosphere 3: 2,6-lutidine N-oxide; tetrafluoroboric acid diethyl ether / 1,4-dioxane / 5 h / 80 °C
Multi-step reaction with 3 steps 1.1: sodium hydroxide / dimethyl sulfoxide / 2 h / Inert atmosphere 1.2: 20 °C / Inert atmosphere 2.1: n-butyllithium / hexane; diethyl ether / -78 - -40 °C / Inert atmosphere 3.1: 2,6-lutidine N-oxide; tetrafluoroboric acid diethyl ether / 1,4-dioxane / 5 h / 80 °C
  • 8
  • (E)-1-((1,2-dichlorovinyl)oxy)naphthalene [ No CAS ]
  • [ 6050-80-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: n-butyllithium / diethyl ether / 4 h / -78 - -40 °C / Schlenk technique; Inert atmosphere 2: 2,6-lutidine N-oxide; tetrafluoroboric acid diethyl ether / 1,4-dioxane / 5 h / 80 °C
  • 9
  • [ 6050-80-2 ]
  • [ 40154-19-6 ]
  • C27H20O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% Stage #1: 2,3-dihydro-3-methyl-4(1H)-phenanthrenone With titanium tetrachloride In tetrahydrofuran at 0℃; for 0.0833333h; Inert atmosphere; Stage #2: naphtho[1,2-b]furan-2(3H)-one With 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran at 0 - 20℃; for 5h; Inert atmosphere; 7 Synthesis of molecular motor 2 Under nitrogen protection, compound 7 (53mg, 0.25mmol, 1.0eq) and anhydrous THF (2mL) were added to a 25mL two-mouth flask, cooled to 0 °C, and added titanium tetrachloride (TiCl4) dropwise , 0.1 mL, 0.375 mmol, 1.5 eq), magnetic stirring for 5 min, then add compound 12 (70mg, 0.375 mmol, 1.5 eq) dissolved in THF (2 mL) solution and 1,8-diazadicyclo undecyl-7-ener (DBU, 0.2 mL, 0.375 mmol, 1.5 eq) at 0 °C can be waited for it to rise to room temperature reaction for 5 h. To the reaction mixture was added 1mol / L hydrochloric acid (10mL) quenched, and then extracted with ethyl acetate (50mL×3), the combined organic phase was washed with brine, anhydrous sodium sulfate dried, the organic phase was concentrated under reduced pressure to obtain a reddish-brown oily substance, and the crude product was separated by thin layer chromatography to obtain motor 2(a) (yellow solid, 52mg), with a yield of 55%
  • 10
  • [ 6050-80-2 ]
  • [ 17422-74-1 ]
  • ((2S,3S)-8-(1-hydroxynaphthalen-2-yl)-2,3-diphenyl-2,3-dihydroimidazo[1,2-a]pyridin-6-yl)(2-hydroxyphenyl)methanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: piperidine / ethanol / 1.5 h / 80 °C 2: ethanol / 5 h / 20 °C / Sealed tube
  • 11
  • [ 6050-80-2 ]
  • [ 17422-74-1 ]
  • C22H12O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With piperidine In ethanol at 80℃; for 1.5h;
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