[ CAS No. 960225-75-6 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 960225-75-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 960225-75-6 ]

SDS Specification

Alternatived Products of [ 960225-75-6 ]

Product Details of [ 960225-75-6 ]

CAS No. :	960225-75-6	MDL No. :	MFCD11520861
Formula :	C₅H₄N₂O₅	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GIRMISJOXYRPLD-UHFFFAOYSA-N
M.W :	172.10	Pubchem ID :	50998636
Synonyms :

Calculated chemistry of [ 960225-75-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.25
TPSA :	109.15 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.59
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	-1.37
Log Po/w (SILICOS-IT) :	-1.37
Consensus Log Po/w :	-0.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	7.29 mg/ml ; 0.0424 mol/l
Class :	Very soluble
Log S (Ali) :	-2.32
Solubility :	0.822 mg/ml ; 0.00478 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.38
Solubility :	72.4 mg/ml ; 0.421 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

Safety of [ 960225-75-6 ]

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

Application In Synthesis of [ 960225-75-6 ]

* 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 [ 960225-75-6 ]

[ 960225-75-6 ] Synthesis Path-Downstream 1~12

1
[ 960225-75-6 ]
5-methyl-4-nitroisoxazole-3-carbonyl chloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 20.0℃;Inert atmosphere;	<strong>[960225-75-6]5-methyl-4-nitroisoxazole-3-carboxylic acid</strong> (200 mg, 1.16 mmol) was dissolved in dichloromethane (4 ml) under argon atmosphere. Oxalyl chloride (202 muL, 2.32 mmol) was added dropwise at room temperature, followed by addition of one drop of DMF. After stirring overnight, the mixture was concentrated and co-evaporated with chloroform to afford 220 mg of 5 as a slightly yellow oil (1.15 mmol, 99%), which was carried on to the next step without further purification.

Reference： [1]Russian Chemical Bulletin,2005,vol. 54,p. 2813 - 2819
[2]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 1822 - 1826

2
[ 3405-77-4 ]
[ 960225-75-6 ]

Yield	Reaction Conditions	Operation in experiment
70%	With sulfuric acid; potassium nitrate; at 50.0℃; for 4.0h;	5-methylisoxazole-3-carboxylic acid (1.5 g, 12.04 mmol) was added to a mixture of potassium nitrate (1.83 g, 18.06 mmol) and sulfuric acid (5 ml) at room temperature. After complete dissolution, the mixture was warmed to 50C and stirred for 4 hours. The mixture was then cooled to 0C, ice was added, and the solution was neutralized with sodium bicarbonate. The mixture was extracted with ethyl acetate (3 x 30 ml), dried over sodium sulfate, filtered and concentrated to give 1.45 g of 4 as a white solid (8.43 mmol, 70%). The product could be further recrystallized from dichloromethane.
51.6 g	With sodium nitrate; sulfuric acid; at 50.0℃; for 16.0h;	A) 5-Methyl-4-nitro-1,2-oxazole-3-carboxylic acid To a solution of 5-methyl-1,2-oxazole-3-carboxylic acid (50.84 g) in concentrated sulfuric acid (500 mL), sodium nitrate (50.99 g) was gradually added at room temperature. The reaction mixture was stirred at 50C for 16 hours. After cooling to room temperature, the reaction solution was gradually added to ice, followed by extraction with ethyl acetate. The extract was washed with water and saturated brine and then dried over anhydrous sodium sulfate to obtain the title compound (51.6 g). 1H NMR (400 MHz, DMSO-d6) delta 2.28 (3H, s), 10.66 (1H, brs).

Reference： [1]Russian Chemical Bulletin,2005,vol. 54,p. 2813 - 2819
[2]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 1822 - 1826
[3]Patent: EP3287441,2018,A1 .Location in patent: Paragraph 0329

3
[ 960225-75-6 ]
[ 904441-37-8 ]