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[ CAS No. 93-08-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 93-08-3
Chemical Structure| 93-08-3
Structure of 93-08-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 93-08-3 ]

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Product Details of [ 93-08-3 ]

CAS No. :93-08-3 MDL No. :MFCD00004108
Formula : C12H10O Boiling Point : No data available
Linear Structure Formula :(C10H7)C(O)CH3 InChI Key :XSAYZAUNJMRRIR-UHFFFAOYSA-N
M.W : 170.21 Pubchem ID :7122
Synonyms :
Chemical Name :1-(Naphthalen-2-yl)ethanone

Calculated chemistry of [ 93-08-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.08
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.14
TPSA : 17.07 ?2

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) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 2.64
Log Po/w (WLOGP) : 3.04
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 3.33
Consensus Log Po/w : 2.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.06
Solubility : 0.148 mg/ml ; 0.000868 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.382 mg/ml ; 0.00224 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.4
Solubility : 0.00673 mg/ml ; 0.0000395 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 93-08-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 93-08-3 ]

* 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.

  • Downstream synthetic route of [ 93-08-3 ]

[ 93-08-3 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 26421-44-3 ]
  • [ 93-08-3 ]
  • [ 101893-91-8 ]
  • 2
  • [ 94088-46-7 ]
  • [ 93-08-3 ]
  • [ 143306-35-8 ]
  • [ 143306-29-0 ]
  • 3
  • [ 93-08-3 ]
  • [ 153072-43-6 ]
  • 2-(2'-naphthyl)-4,5-quinolinedicarboxylic anhydride [ No CAS ]
  • 5
  • [ 14150-94-8 ]
  • [ 93-08-3 ]
  • [ 1203570-43-7 ]
  • 6
  • [ 1668-54-8 ]
  • [ 93-08-3 ]
  • [ 1465740-27-5 ]
  • 7
  • [ 6374-91-0 ]
  • [ 93-08-3 ]
  • C20H13Br2NO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In ethanol; water; at 20℃; for 2h; General procedure: An aqueous solution of sodium hydroxide (5%, 10mL) was added slowly to the stirring solution of isatin (1mmol) and appropriate aryl acetophenone (1mmol) in ethanol (20mL) in 100mL conical flask. The stirring was continued for 2h and the completion of reaction was monitored by TLC. The reaction on completion was poured onto ice, solid obtained after filtration was crystallized from ethanol. The physical data for the characteristic compound is shown below:
  • 8
  • [ 32024-15-0 ]
  • [ 93-08-3 ]
  • 3-(3-iodo-4,5-dimethoxyphenyl)-1-(naphth-2-yl)-prop-2-en-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With sodium hydroxide; In methanol; water; at 20℃; for 16h; 2-Acetylnaphthalene (511 mg, 3.0 mmol) was dissolved in MeOH (10 mL) and <strong>[32024-15-0]3-iodo-4,5-dimethoxybenzaldehyde</strong> (876 mg, 3.0 mmol) was added. 5% NaOH (3.0 mL) was added and the reaction mixture was stirred at room temperature for 16 h. The formed precipitate was collected, washed with MeOH and dried in vacuum. Yield: 1.127 g (2.54 mmol, 85%);
  • 9
  • [ 93-08-3 ]
  • [ 39110-76-4 ]
YieldReaction ConditionsOperation in experiment
The 1,1,3-triphenyl-2-methylacetylene-1-alcohol (152 mg, 1.0 mmol), cat. [Au] (6 mg, 1 μM %), AgOTf (2.6 mg, 1 μM %), water (36 mg, 2 mmol) and methanol (1 ml) are added to the 25 mL of Claisen tube or. After closing the reaction at 120 C for 6 hours, cooling to room temperature. Then adding formic acid amine (315 mg, 5 mmol) and cat. [Rh] (6.2 mg, 1 mmol %), the reaction mixture in oil bath heated to 80 C, reaction 12 hours, cooling to room temperature. Rotary evaporation of the solvent and add a certain amount of ethyl acetate and water extraction, the organic phase of the resulting product after concentrated hydrochloric acid the reflux process, rotary evaporation to remove the solvent, the final petroleum ether washing and filtering to obtain the pure target compound, yield: 84%
  • 10
  • [ 1671-88-1 ]
  • [ 93-08-3 ]
  • 6-(naphthalen-2-yl)-3-(pyridin-2-yl)-7H-pyrido[2,1-d][1,2,4]triazolo[4,3-b][1,2,5]triazepin-8-ium iodide [ No CAS ]
  • 11
  • [ 5147-80-8 ]
  • [ 93-08-3 ]
  • (2Z,4E)?2?cyano?3,5?bis(methylsulfanyl)?5?(2?naphthyl)penta?2,4?dienoic acid amide [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% With sodium hydroxide; In dimethyl sulfoxide; at 20℃; General procedure: To a solution of 3,3-bis(methylsulfanyl)methylenemalononitrile 1 (1.70 g, 10 mmol) in 20 mL of DMSO, keton 2a - j (10 mmol) and powdered sodium hydroxide (0.8 20 mmol) were added, and the mixture was magnetically stirred for 4 - 5 h at room temperature. After addition of 300 mL of water to the mixture, the solution was stirred for 12 h at room temperature. The formed precipitate was collected by filtra- tion and washed several times with water. After drying under air, the formed product was recrystallized using methanol or ethanol to obtain the pure products.
  • 12
  • [ 64-17-5 ]
  • [ 827-54-3 ]
  • [ 766-08-5 ]
  • [ 7228-47-9 ]
  • [ 775-56-4 ]
  • [ 93-08-3 ]
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