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[ CAS No. 619-60-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 619-60-3
Chemical Structure| 619-60-3
Structure of 619-60-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 619-60-3 ]

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Product Details of [ 619-60-3 ]

CAS No. :619-60-3 MDL No. :MFCD01707548
Formula : C8H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :JVVRCYWZTJLJSG-UHFFFAOYSA-N
M.W : 137.18 Pubchem ID :22174
Synonyms :

Calculated chemistry of [ 619-60-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.67
TPSA : 23.47 ?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) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 1.48
Log Po/w (SILICOS-IT) : 0.91
Consensus Log Po/w : 1.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.533 mg/ml ; 0.00389 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 0.764 mg/ml ; 0.00557 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.9
Solubility : 1.72 mg/ml ; 0.0125 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 619-60-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 619-60-3 ]

* 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 [ 619-60-3 ]

[ 619-60-3 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 109-99-9 ]
  • [ 60-29-7 ]
  • 4-[9]fluorenyloxy-tri-<i>N</i>-methyl-anilinium; iodide [ No CAS ]
  • [ 591-51-5 ]
  • [ 746-47-4 ]
  • [ 619-60-3 ]
  • 2
  • [ 5414-19-7 ]
  • [ 619-60-3 ]
  • [ 116104-16-6 ]
  • 3
  • [ 75-44-5 ]
  • [ 60-29-7 ]
  • [ 619-60-3 ]
  • carbonic acid bis-(4-dimethylamino-phenyl ester) [ No CAS ]
  • 4
  • [ 75-44-5 ]
  • [ 619-60-3 ]
  • [ 10604-88-3 ]
  • 5
  • [ 75-44-5 ]
  • [ 619-60-3 ]
  • carbonic acid bis-(4-dimethylamino-phenyl ester) [ No CAS ]
  • 6
  • [ 111-24-0 ]
  • [ 619-60-3 ]
  • [ 111293-74-4 ]
  • 7
  • [ 42251-84-3 ]
  • [ 619-60-3 ]
  • [ 102081-56-1 ]
  • 8
  • [ 108-20-3 ]
  • [ 619-60-3 ]
  • [ 14200-18-1 ]
  • 4-Dimethylamino-2-isopropyl-phenol [ No CAS ]
  • 9
  • [ 701-56-4 ]
  • [ 619-60-3 ]
YieldReaction ConditionsOperation in experiment
81% The second step, 28.2 grams of oil,200 ml of toluene,27 grams of anhydrous aluminum chloride was added to a 500 ml three-neck bottle.The temperature was refluxed for 6 hours in an oil bath.Cool down to 80 ° C,Slowly add 100 ml of saturated sodium bicarbonate solution.Produce a solid,Continue to stir for 10 minutes.Filter out the insoluble matter while hot,After filtration, hot liquid separation,Add 50 ml of water to the toluene.Warmed up to 80 ° C together,Stir for 10 minutes,Liquid separation,The toluene phase is dried,Then use an oil pump to decompress and distill.Curing to obtain 20.8 grams of product,99.8percent purity,The yield was 81percent.
  • 10
  • [ 619-60-3 ]
  • [ 39614-82-9 ]
  • 2-hydroxy-4-nitro-benzoic acid-(4-dimethylamino-phenyl ester) [ No CAS ]
  • 11
  • [ 619-60-3 ]
  • [ 40235-95-8 ]
  • [ 102813-39-8 ]
  • 12
  • [ 619-60-3 ]
  • [ 109728-10-1 ]
  • 13
  • [ 619-60-3 ]
  • [ 132886-53-4 ]
  • 14
  • [ 619-60-3 ]
  • [ 5944-82-1 ]
  • 15
  • [ 619-60-3 ]
  • [ 41445-40-3 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; phosphorus trichloride; In toluene; at 0 - 20℃; for 0.5h; Example 4: Synthesis of tris(4-(dimethylamino)phenyl) phosphite (TDAPP), a palladium-binding ligand Step 2: Preparation of tris(4-(dimethylamino)phenyl) phosphite (TDAPP) Et3N (39.03 mL, 280 mmol, 1.40 equiv) was charged to the reaction mixture obtained in step 1. The batch temperature was adjusted to 2 °C (0 to 5 °C). A solution of PC13 (7.00 mL, 80 mmol, 0.40 equiv) in toluene (43.2 mL, 2 vol) was slowly charged to the reactor while maintaining the reaction temperature < 12 °C. The reaction is exothermic and the mixture becomes thick. Vigorous stirring was required for efficient mixing. The batch was agitated for 30 minutes at 15 °C (10 to 20 °C). An aliquot of the reaction was withdrawn for HPLC analysis. The reaction is deemed complete when the amount of DAP is < 2percent with respect to TDAPP. TBME (174.4 mL, 8 vol) was charged and the batch was agitated for 2 hours at 23 °C (20 to 25 °C) to ensure thorough precipitation of the Et3N HCl from the solution. The batch was filtered through a pad of celite (21.8 g, 1 wt. equiv)/silica gel (10.8 g, 0.5 wt. equiv). The pad of celite/silica gel was washed with TBME (43.2 mL, 2 vol). Precipitation of white crystals (Et3N*HCl salt) may form in the filtrate. If precipitation occurs, the filtrate should be filtered through a pad of celite/silica gel. The batch was concentrated under reduced pressure to 3 volumes (65.4 mL) at 43 °C (40 to 45 °C). 2-Methyl-2-butanol (174.4 mL, 8 vol) was charged to the batch. A precipitate may form during addition of the alcohol. The batch was then concentrated under reduced pressure to 6 vol (130.8 mL). Next, 2-methyl-2-butanol (43.2 mL, 2 vol) was charged to the batch. A thick slurry is formed after 2-methyl-2-butanol addition. An aliquot of the batch was removed to determine residual toluene content by GC-FID. The toluene content may affect the following crystallization. The batch temperature was adjusted to 63 °C (60 to 65 °C), resulting in a clear solution. The batch temperature was then adjusted to 40 - 45 °C and seeded with TDAPP seed crystals (200 mg). Following, the batch was cooled to 20-25 °C and agitated for 2 hours. The batch was filtered and the wet cake was washed with cold 2-methyl-2-butanol (43.2 mL, 2 vol). The batch was dried under reduced pressure to obtain TDAPP as a white solid. A sample was removed to monitor the drying by GC. The batch is deemed dry when the amount of 2-methyl-2-butanol is < 5,000 ppm.
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