[ CAS No. 59804-37-4 ] {[proInfo.proName]}

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Quality Control of [ 59804-37-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 59804-37-4 ]

SDS Specification

Alternatived Products of [ 59804-37-4 ]

Product Details of [ 59804-37-4 ]

CAS No. :	59804-37-4	MDL No. :	MFCD00083502
Formula :	C₁₃H₁₁N₃O₄S₂	Boiling Point :	-
Linear Structure Formula :	C₅H₄NNHCOC₆H₃OSNCH₃SO₂	InChI Key :	LZNWYQJJBLGYLT-UHFFFAOYSA-N
M.W :	337.37	Pubchem ID :	54677971
Synonyms :	Ro-12-0068	Chemical Name :	4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide

Calculated chemistry of [ 59804-37-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	85.4
TPSA :	136.22 ?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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.508 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0858 mg/ml ; 0.000254 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.142 mg/ml ; 0.000421 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.6

Safety of [ 59804-37-4 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 59804-37-4 ]

* 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 [ 59804-37-4 ]

[ 59804-37-4 ] Synthesis Path-Downstream 1~12

1
[ 504-29-0 ]
[ 59804-25-0 ]
[ 59804-37-4 ]

Yield	Reaction Conditions	Operation in experiment
76.9%	In 5,5-dimethyl-1,3-cyclohexadiene; for 6h;Reflux;	5.4 g of TNXK-3, 300 ml xylene and 1.4g 2-aminopyridine in xylene solution 2.8 ml heating to reflux. After stirring reaction 6 hours, cooling. the majority of the solvent is removed under reduced pressure, cooling, filtering, the filter cake by adding 15 ml in water, adding sodium hydroxide 1 g and methanol 55 ml, heating the solvent, used to decolorize with active carbon, the filtrate is adjusted to PH hydrochloric acid 3, is cooled and is filtered, the filter cake is benzodioxane recrystallized, to get the yellow solid 4.2 g, yield 76.9%.
		EXAMPLE 9 By reacting 2-pyridylamine with 3-carbomethoxy-4-hydroxy-2-methylthieno[2,3-e]-1,2-thiazine 1,1-dioxide for 7 hours in a manner analogous to that described in Example 1, there is obtained 4-hydroxy-2-methyl-N-(2-pyridyl)-2H-thieno[2,3-e]-1,2-thiazine-3-carboxamide 1,1-dioxide of decomposition point 209-213 C (recrystallization from xylene).

Reference： [1]Patent: CN107141308,2017,A .Location in patent: Paragraph 0056-0060; 0066; 0070; 0076; 0080; 0086; 0090
[2]Journal of Medicinal Chemistry,1987,vol. 30,p. 678 - 682
[3]Patent: US4076709,1978,A

2
[ 59804-37-4 ]
[ 504-29-0 ]

Reference： [1]Scientia Pharmaceutica,1996,vol. 64,p. 71 - 82

3
[ 59804-37-4 ]
[ 504-29-0 ]
4-hydroxy-2-methyl-2H-thieno[2,3-e][1,2]thiazine-3-carboxylic acid 1,1-dioxide [ No CAS ]
2-Methylamino-3-oxo-3-(3-sulfo-thiophen-2-yl)-propionic acid [ No CAS ]

Reference： [1]Scientia Pharmaceutica,1996,vol. 64,p. 71 - 82

Yield	Reaction Conditions	Operation in experiment
		Examples of the compounds of Formula I are: 4-hydroxy-2-methyl-N-(2-pyridyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide (piroxicam), 4-hydroxy-2-methyl-N-(5-methyl-3-isoxazolyl) 2H-1,2-benzo-thiazine-3-carboxamide-1,1-dioxide (isoxicam), 4-hydroxy-2-methyl-N-(2-pyridyl)-2H-thieno [2,3-e]-1,2-thiazine-3-carboxamide-1,1-dioxide (tenoxicam), and 4-hydroxy-2-methyl-N-(2-thiazolyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide (sudoxicam).

6
[ 527-69-5 ]
[ 59804-37-4 ]
2-methyl-1,1-dioxido-3-[(pyridin-2-ylamino)carbonyl]-2H-thieno[2,3-e][1,2]thiazin-4-yl 2-furoate hydrochloride [ No CAS ]