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

Name: 441-38-3|2-Hydroxy-1,2-diphenylethanone oxime|97%
Brand: Ambeed
SKU: A286757
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Limited Quantity	USD 15-60
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Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

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3d Animation Molecule Structure of 441-38-3

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

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Quality Control of [ 441-38-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 441-38-3 ]

SDS Specification

Alternatived Products of [ 441-38-3 ]

Product Details of [ 441-38-3 ]

CAS No. :	441-38-3	MDL No. :	MFCD00004501
Formula :	C₁₄H₁₃NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	227.26	Pubchem ID :	-
Synonyms :		Chemical Name :	2-Hydroxy-1,2-diphenylethanone oxime

Calculated chemistry of [ 441-38-3 ]

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 Å²

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.

Upstream synthesis route of [ 441-38-3 ]
Downstream synthetic route of [ 441-38-3 ]

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

1
[ 441-38-3 ]
[ 611-08-5 ]
[ 100-52-7 ]
[ 100-47-0 ]

Reference： [1] Synthetic Communications, 1985, vol. 15, # 3, p. 171 - 178

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

Yield	Reaction Conditions	Operation in experiment
79%	With ammonium hydroxide hydrochloride; triethylamine In ethanol at 75℃; for 24 h;	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 79percent.2.4 g Pd / C 10percent, a small amount of 3percent 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 82percent yield.

Reference： [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, # 3, p. 1359 - 1370
[4] Oriental Journal of Chemistry, 2014, vol. 30, # 3, p. 1343 - 1348

3
[ 538-62-5 ]
[ 441-38-3 ]