[ CAS No. 89808-75-3 ] {[proInfo.proName]}

Name: 89808-75-3|5-(2-Nitrophenyl)oxazole|97%
Brand: Ambeed
SKU: A767495
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Quality Control of [ 89808-75-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 89808-75-3 ]

SDS Specification

Alternatived Products of [ 89808-75-3 ]

Product Details of [ 89808-75-3 ]

CAS No. :	89808-75-3	MDL No. :	MFCD00085146
Formula :	C₉H₆N₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PUDNRGZVFKPHNG-UHFFFAOYSA-N
M.W :	190.16	Pubchem ID :	2777272
Synonyms :

Calculated chemistry of [ 89808-75-3 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.76
TPSA :	71.85 Å²

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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.455 mg/ml ; 0.00239 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.209 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.138 mg/ml ; 0.000726 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Safety of [ 89808-75-3 ]

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

Application In Synthesis of [ 89808-75-3 ]

* 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 [ 89808-75-3 ]

[ 89808-75-3 ] Synthesis Path-Downstream 1~22

1
[ 552-89-6 ]
PS-TosMIC resin [ No CAS ]
[ 89808-75-3 ]

Reference： [1]Tetrahedron Letters,1999,vol. 40,p. 5633 - 5636

2
[ 89808-75-3 ]
[ 774238-36-7 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen;palladium hydroxide on carbon; In ethanol; at 20℃; under 760.051 Torr;	2-Oxazol-5-yl-phenyl nitro (190 mgs, 1 mmol)was dissolved in 3 mL of EtOH at room temperature. Acatalytic amount of Pearlman's catalyst was added and thehydrogenation was performed under 1 atm. After filtra- tion over celite, the solution was evaporated under re- duced pressure. A yellow solid was isolated.
	With hydrogen;5% palladium over charcoal; In ethanol; at 20℃; for 15h;	Reference Example 11 2-(Oxazol-5-yl)phenylamine 5% Palladium-carbon (500 mg) was added to an ethanol solution (30 ml) of <strong>[89808-75-3]2-(oxazol-5-yl)nitrobenzene</strong> (1.01 g), followed by stirring at room temperature for 15 hours in an atmosphere of hydrogen. After removing the catalyst by filtration, the solvent was evaporated, and the residue was purified by flash silica gel column chromatography (hexane:acetone = 1:1) to obtain the title compound (777 mg) as a pale yellow solid. 1H-NMR (400 MHz, CDCl3) delta: 4.19 (2H, br s), 6.78 (1H, d, J=8.3 Hz), 6.83 (1H, t, J=10.2 Hz), 7.18 (1H, t, J=8.1 Hz), 7.31 (1H, s), 7.48 (1H, d, J=6.6 Hz), 7.95 (1H, s).

Reference： [1]Organic and Biomolecular Chemistry,2015,vol. 13,p. 2600 - 2605
[2]Bioorganic and medicinal chemistry letters,2002,vol. 12,p. 575 - 579
[3]Patent: WO2006/14359,2006,A2 .Location in patent: Page/Page column 45
[4]Patent: EP1612204,2006,A1 .Location in patent: Page/Page column 22

3
[ 6345-63-7 ]
[ 38622-91-2 ]
[ 89808-75-3 ]

Reference： [1]Heterocycles,2006,vol. 68,p. 167 - 173

4
[ 89808-75-3 ]
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1,3-oxazol-5-yl)aniline [ No CAS ]

Reference： [1]Bioorganic and medicinal chemistry letters,2002,vol. 12,p. 575 - 579

5
[ 38622-91-2 ]
[ 552-89-6 ]
[ 89808-75-3 ]

Yield	Reaction Conditions	Operation in experiment
68%	With potassium carbonate; In methanol; at 90℃; for 0.116667h;Inert atmosphere; Microwave irradiation; Sealed tube;	General procedure: Aryl aldehyde (1.21 mmol), TosMIC (1.33 mmol) and K2CO3 (2.41 mmol) were placed in a 10 ml microwave reaction vesselequipped with a magnetic stirrer. An inert atmosphere was then createdby degassing through evacuating and refilling with argon three times,followed by addition of anhydrous MeOH (5 ml). The resulting cappedreaction mixture was then microwave irradiated at a set temperature of90 C and a power of 120 Watts for 7 min. Upon reaction completion(consumption of TosMIC), the solvent was evaporated in vacuo. Thecrude material was purified by flash column chromatography [elutionwith ethyl acetate and hexane ratio (1:4)] to afford 5-aryl-1,3-oxazolederivatives.
	With potassium carbonate; In methanol; for 2h;Heating / reflux;	Reference Example 10 2-(Oxazol-5-yl)nitrobenzene 2-Nitrobenzaldehyde (10 g) and p-toluenesulfonylmethyl isocyanide (12.9 g) were dissolved in methanol (120 ml), potassium carbonate (11.0 g) was added to the mixture and heated under reflux for 2 hours. After evaporation of the solvent, crystallization was carried out by adding water (300 ml), and the solid was washed with water, hexane and ethanol and dried to obtain the title compound (8.55 g) as a yellow solid. 1H-NMR (400 MHz, CDCl3) delta: 7.41 (1H, s), 7.55 (1H, ddd, J=1.4 Hz, 7.9 Hz, 7.8 Hz), 7.67 (1H, ddd, J=1.3 Hz, 7.9 Hz, 7.8 Hz), 7.72 (1H, dd, J=1.4 Hz, 7.8 Hz), 7.86 (1H, dd, J=1.2 Hz, 8.0 Hz), 7.97 (1H, s). FAB-MS m/z: 191 (M+H)+

Reference： [1]Organic and Biomolecular Chemistry,2015,vol. 13,p. 2600 - 2605
[2]Bioorganic and Medicinal Chemistry,2020,vol. 28
[3]Patent: EP1612204,2006,A1 .Location in patent: Page/Page column 22

6
(4R,5R)/(4S,5S)-5-(2-nitrophenyl)-4-tosyl-4,5-dihydrooxazole [ No CAS ]
[ 89808-75-3 ]

Reference： [1]Letters in Organic Chemistry,2009,vol. 6,p. 293 - 296

7
[ 89808-75-3 ]
[ 959977-81-2 ]

Reference： [1]Organic Syntheses,2010,vol. 87,p. 16 - 25
[2]Organic Process Research and Development,2007,vol. 11,p. 951 - 955

8
[ 89808-75-3 ]
5-(2-nitrophenyl)-4-phenyloxazole [ No CAS ]

Reference： [1]Organic Process Research and Development,2007,vol. 11,p. 951 - 955

9
[ 89808-75-3 ]
4-phenyloxazolo[4,5-c]quinoline [ No CAS ]