Benzoin oxime | Benzene Compounds

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Structure of Benzoin oxime
CAS No.: 441-38-3

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Quality Control of [ 441-38-3 ] Purity: 97% SDS Specification

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Product Details of [ 441-38-3 ]

CAS No. :	441-38-3
Formula :	C₁₄H₁₃NO₂
M.W :	227.26
SMILES Code :	OC(C1=CC=CC=C1)/C(C2=CC=CC=C2)=N/O
MDL No. :	MFCD00004501

Safety of [ 441-38-3 ]

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

Computational Chemistry of [ 441-38-3 ] Show Less

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 ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	52.82 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.09
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.39
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.27
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.26
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	2.65
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.33

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.08
Solubility	0.189 mg/ml ; 0.000834 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-3.14
Solubility	0.164 mg/ml ; 0.000724 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.91
Solubility	0.0278 mg/ml ; 0.000122 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.99 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	3.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.7

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 1~42

1
[ 441-38-3 ]
[ 484-47-9 ]
[ 100-52-7 ]
[ 100-47-0 ]

References: [1]Journal fur praktische Chemie (Leipzig 1954),1913,vol. <2> 88,p. 528.

2
[ 119-53-9 ]
[ 441-38-3 ]

Yield	Reaction Conditions	Operation 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.

References: [1]Patent: CN104945345,2017,B .Location in patent: Paragraph 0105; 0107-0109.
[2]Journal of the Chemical Society,1909,vol. 95,p. 1597.
[3]Heterocycles,2000,vol. 52,p. 1359 - 1370.
[4]Oriental Journal of Chemistry,2014,vol. 30,p. 1343 - 1348.

3
[ 441-38-3 ]
[ 546-68-9 ]
C₁₄H₁₁NO₂^(2-)*2C₃H₇O^(1-)*Ti⁽⁴⁺⁾ [ No CAS ]

References: [1]Indian Journal of Chemistry,1974,vol. 12,p. 512 - 516.

4
[ 441-38-3 ]
[ 71255-59-9 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1979,p. 643 - 645.

5
[ 441-38-3 ]
[ 530-36-9 ]

Yield	Reaction Conditions	Operation 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).

References: [1]Tetrahedron Asymmetry,2011,vol. 22,p. 1861 - 1864.
[2]Bulletin de la Societe Chimique de France,1972,p. 3836 - 3841.
[3]Collection of Czechoslovak Chemical Communications,1960,vol. 25,p. 2179 - 2190.

6
[ 441-38-3 ]
Titanium(IV); 2-[(Z)-hydroxyimino]-1,2-diphenyl-ethanolate [ No CAS ]

References: [1]Indian Journal of Chemistry,1974,vol. 12,p. 512 - 516.

7
[ 441-38-3 ]
[ 611-08-5 ]
[ 100-52-7 ]
[ 100-47-0 ]

References: [1]Synthetic Communications,1985,vol. 15,p. 171 - 178.

8
[ 441-38-3 ]
[ 23412-95-5 ]

References: [1]Journal of Organic Chemistry,1983,vol. 48,p. 2520 - 2527.

9
[ 441-38-3 ]
[ 119-53-9 ]

Yield	Reaction Conditions	Operation 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.

References: [1]Synthesis,1999,p. 760 - 764.
[2]Tetrahedron Letters,2001,vol. 42,p. 5099 - 5100.
[3]Tetrahedron Letters,2002,vol. 43,p. 9413 - 9416.
[4]Journal of the Chinese Chemical Society,2007,vol. 54,p. 1011 - 1015.
[5]Asian Journal of Chemistry,2011,vol. 23,p. 624 - 626.
[6]Asian Journal of Chemistry,2011,vol. 23,p. 762 - 764.
[7]Bulletin of the Chemical Society of Japan,1994,vol. 67,p. 1091 - 1093.
[8]Organic Preparations and Procedures International,2000,vol. 32,p. 391 - 394.
[9]Synthetic Communications,2007,vol. 37,p. 4035 - 4042.
[10]Polish Journal of Chemistry,2003,vol. 77,p. 1281 - 1286.
[11]Synthetic Communications,1986,vol. 16,p. 1827 - 1832.
[12]Journal of Chemistry,2016,vol. 2016.
[13]International Journal of Chemical Kinetics,2011,vol. 43,p. 482 - 488.

10
[ 441-38-3 ]
[ 119-53-9 ]
[ 134-81-6 ]

References: [1]Synthetic Communications,1989,vol. 19,p. 3469 - 3476.
[2]Bulletin of the Chemical Society of Japan,1993,vol. 66,p. 1847 - 1848.

11
[ 441-38-3 ]
[ 100-52-7 ]
[ 100-47-0 ]

References: [1]Synthesis,1980,p. 45 - 46.
[2]Synthesis,1980,p. 45 - 46.
[3]Synthetic Communications,2001,vol. 31,p. 1803 - 1807.
[4]Journal of the Chinese Chemical Society,2018,vol. 65,p. 325 - 330.

12
[ 441-38-3 ]
[ 530-36-9 ]

Yield	Reaction Conditions	Operation in experiment
82%	With hydrogenchloride; palladium 10% on activated carbon; hydrogen; In ethanol;	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 <strong>[441-38-3]benzoin oxime</strong> 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 <strong>[441-38-3]benzoin oxime</strong> (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.

References: [1]Journal of the Chinese Chemical Society,2005,vol. 52,p. 109 - 112.
[2]Bulletin of the Korean Chemical Society,2011,vol. 32,p. 3323 - 3326.
[3]Bulletin of the Korean Chemical Society,2011,vol. 32,p. 3448 - 3452.
[4]Patent: CN104945345,2017,B .Location in patent: Paragraph 0105; 0107; 0108; 0110.
[5]Tetrahedron Letters,1995,vol. 36,p. 825 - 828.
[6]Heterocycles,2000,vol. 52,p. 1359 - 1370.

13
(E)-α,α'-Epoxy-α-nitrobibenzyl [ No CAS ]
[ 441-38-3 ]

References: [1]Bulletin of the Chemical Society of Japan,1973,vol. 46,p. 3198 - 3202.

14
[ 441-38-3 ]
[ 134-81-6 ]

References: [1]Synthetic Communications,2000,vol. 30,p. 3865 - 3872.
[2]Synthesis,1999,p. 760 - 764.
[3]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2000,vol. 39,p. 74 - 75.
[4]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1999,vol. 38,p. 99 - 100.

17
[ 7647-01-0 ]
[ 50-00-0 ]
[ 441-38-3 ]
[ 119-53-9 ]

References: [1]Journal of the Chemical Society,1909,vol. 95,p. 1597.

18
[ 4525-44-4 ]
[ 441-38-3 ]
2-ethyl-2-methyl-5,6-diphenyl-6H-[1,3,4,2]dioxazasiline [ No CAS ]

References: [1]Synthetic Communications,2000,vol. 30,p. 3589 - 3594.

19
[ 441-38-3 ]
[ 75-78-5 ]
2,2-dimethyl-5,6-diphenyl-6H-[1,3,4,2]dioxazasiline [ No CAS ]

References: [1]Synthetic Communications,2000,vol. 30,p. 3589 - 3594.

20
[ 441-38-3 ]
[ 80-10-4 ]
2,2,5,6-tetraphenyl-6H-[1,3,4,2]dioxazasiline [ No CAS ]

References: [1]Synthetic Communications,2000,vol. 30,p. 3589 - 3594.

21
[ 441-38-3 ]
[ 149-74-6 ]
2-methyl-2,5,6-triphenyl-6H-[1,3,4,2]dioxazasiline [ No CAS ]

References: [1]Synthetic Communications,2000,vol. 30,p. 3589 - 3594.

22
[ 441-38-3 ]
[ 4426-21-5 ]
2,2,4,5-tetraphenyl-1-oxa-3-azonia-2-borata-3-cyclopenten-3-ol [ No CAS ]

References: [1]Canadian Journal of Chemistry,2000,vol. 78,p. 1325 - 1344.
[2]Canadian Journal of Chemistry,2000,vol. 78,p. 1325 - 1344.

23
[ 99-99-0 ]
[ 441-38-3 ]
[ 5866-68-2 ]