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[ CAS No. 441-38-3 ] {[proInfo.proName]}

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Chemical Structure| 441-38-3
Chemical Structure| 441-38-3
Structure of 441-38-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 441-38-3 ]

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Product Details of [ 441-38-3 ]

CAS No. :441-38-3 MDL No. :MFCD00004501
Formula : C14H13NO2 Boiling Point : No data available
Linear Structure Formula :(HO)CH(C6H5)C(C6H5)NOH InChI Key :-
M.W : 227.26 Pubchem ID :-
Synonyms :
Chemical Name :2-Hydroxy-1,2-diphenylethanone oxime

Calculated chemistry of [ 441-38-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 66.28
TPSA : 52.82 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 2.27
Log Po/w (MLOGP) : 2.26
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.189 mg/ml ; 0.000834 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.164 mg/ml ; 0.000724 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.91
Solubility : 0.0278 mg/ml ; 0.000122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.7

Safety of [ 441-38-3 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P280-P210-P240-P264-P270-P301+P310-P330-P370+P378-P403+P233-P405-P501 UN#:1325
Hazard Statements:H228-H302-H317-H319-H341-H351 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 441-38-3 ]

* 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 [ 441-38-3 ]

[ 441-38-3 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 441-38-3 ]
  • [ 484-47-9 ]
  • [ 100-52-7 ]
  • [ 100-47-0 ]
  • 2
  • [ 119-53-9 ]
  • [ 441-38-3 ]
YieldReaction ConditionsOperation in experiment
79% With ammonium hydroxide hydrochloride; triethylamine; In ethanol; at 75℃; for 24h; Benzoin (21.2 g, 0.1 mol)(21g, 0.3mol) NH4OHHCl was dissolved in 300ml EtOH, 41.5ml N (Et) 3 was added dropwise to the reaction system, the temperature was raised to 75 C and the reaction was refluxed for 24h.Dot board material point disappears. Add 300 ml of water and extract three times with dichloromethane. The organic phases were combined, dried and filtered, spin-dried,About compound of benzoin oxime about 18g,The yield is 79%.2.4 g Pd / C 10%, a small amount of 3% hydrochloric acid - ethanol solution (HCl-EtOH) 10ml covered flat. Ventilation, access to H2, took the previous step obtained benzoin oxime (12.0g, 52.5mmol) was dissolved in 80mL of ethanol, was added dropwise to the reaction flask, the reaction overnight, the system became viscous. After adding 300 ml of water, after filtration, the pH was adjusted to 8 with concentrated aqueous ammonia, and 9.2 g of 1,2-diphenylamino alcohol was precipitated as a solid compound in 82% yield.
With hydroxylamine hydrochloride; In ethanol; water; for 1h;Reflux; Benzoinoxime was prepared by standard procedure9 in which 10 gm (0.047 mol) of benzoin and 20 gm (25 ml) of rectified spirit together with an aqueous solution of 8.0 gm (0.087 mol) of hydroxylamine was taken together in a 250 ml round bottom flask. Before using hydroxylamine hydrochloride was neutralized with 4.4 gm (0.091 mol) of sodium hydroxide. The mixture was refluxed for 60 min. Then water was added to precipitate benzoinoxime. It was cooled in ice bath. The solid was filtered with solution at pump and it was washed with water finally the product was recrystallised by using ethanol.
  • 3
  • [ 441-38-3 ]
  • [ 546-68-9 ]
  • C14H11NO2(2-)*2C3H7O(1-)*Ti(4+) [ No CAS ]
  • 5
  • [ 441-38-3 ]
  • [ 530-36-9 ]
YieldReaction ConditionsOperation in experiment
80% With palladium 10% on activated carbon; hydrogen; In methanol; at 20℃; under 2585.81 Torr; for 6h; A solution of racemic alpha-<strong>[441-38-3]benzoin oxime</strong> 3 (11.36 g, 50 mmol) in methanol (130 mL) was hydrogenated at room temperature and at 50 psi pressure using 10% Pd/C (0.5 g) for 6 h. The usual work-up12b provided a crude solid (10.13 g, 95%). Recrystallization of the solid from methanol gave racemic erythro-2-amino-1,2-diphenylethanol 4 as white crystals. Yield: 8.53 g (80%); mp 163-165 C (lit.12a 163 C).
  • 6
  • [ 441-38-3 ]
  • Titanium(IV); 2-[(Z)-hydroxyimino]-1,2-diphenyl-ethanolate [ No CAS ]
  • 7
  • [ 441-38-3 ]
  • [ 611-08-5 ]
  • [ 100-52-7 ]
  • [ 100-47-0 ]
  • 8
  • [ 441-38-3 ]
  • [ 23412-95-5 ]
  • 9
  • [ 441-38-3 ]
  • [ 119-53-9 ]
YieldReaction ConditionsOperation in experiment
58% With 1,1,3,3-tetramethylguanidinium fluorochromate; In dichloromethane; for 0.00277778h;Microwave irradiation; General procedure: The substrate (1mmol) and 1.5-2 mmol oxidant were mixed. To this mixture 0.5 mL CH2Cl2 was added. The mixture was subjected to microwave irradiation (1000 W). Upon completion of the reaction, extraction with ether (3 × 25mL) and evaporation of the solvent gave the corresponding carbonyl compounds. The products formed were analyzed by their 2,4-dinitrophenylhydrazone derivatives.The precipitated 2,4-DNP was filtered off, weighed, and recrystallized from ethanol.
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