[ CAS No. 6274-82-4 ] 2,6-Dimethoxyisonicotinic acid

Cat. No.: A114452

2D 3D

Structure of 6274-82-4 * Storage: Inert atmosphere,2-8°C

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* Storage: Inert atmosphere,2-8°C

* Shipping: Normal

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Quality Control of [ 6274-82-4 ]

COA NMR CNMR HPLC LC-MS

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Specification

Alternatived Products of [ 6274-82-4 ]

Product Details of [ 6274-82-4 ]

CAS No. :	6274-82-4	MDL No. :	MFCD18257556
Formula :	C₈H₉NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BLBZPNCBYHYDDP-UHFFFAOYSA-N
M.W :	183.16	Pubchem ID :	235752
Synonyms :

Calculated chemistry of [ 6274-82-4 ] Expand+

Safety of [ 6274-82-4 ]

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

Application In Synthesis of [ 6274-82-4 ]

* 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 [ 6274-82-4 ]

[ 6274-82-4 ] Synthesis Path-Downstream 1~2

1
[ 67-56-1 ]
[ 5398-44-7 ]
[ 15855-06-8 ]
[ 6274-82-4 ]

Yield	Reaction Conditions	Operation in experiment
		To a solution of 13.6 g (102 mmol, 2 eq) sodium hydroxide in 50 ml MeOH 10.0 g (51 mmol, 1 eq) 2,6-dichloro-isonicotinic acid are added. The reaction mixture is heated at reflux temperature for 30 min. After cooling to rt the mixture is diluted with water and acidified to pH 5-6 with 4 N HCl. Extraction with EtOAc, drying over sodium sulfate and evaporation of the solvent gives a first amount of the product. The water layers are evaporated to about 250 ml, acidified with 4 N HCl to pH 4-5 and again extracted with EtOAc. The extracts are dried over sodium sulfate and evaporated to give a further amount of the product. The product contains traces of 2,6-dimethoxy-isonicotinic acid.MS (LC/MS): 188/190=[M+H]+ 1H-NMR (400 MHz, d6-DMSO): 7.38 (s, 1H), 7.16 (s, 1H), 3.90 (s, 3H).

Reference： [1]Patent: US2008/132477,2008,A1 .Location in patent: Page/Page column 25

2
[ 15855-06-8 ]
[ 68-12-2 ]
[ 6274-82-4 ]

Reference： [1]Antimicrobial Agents and Chemotherapy,2020,vol. 64

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Technical Information

• Arndt-Eistert Homologation • Hunsdiecker-Borodin Reaction • Nomenclature of Ethers • Passerini Reaction • Preparation of Amines • Preparation of Carboxylic Acids • Preparation of Ethers • Reactions of Amines • Reactions of Carboxylic Acids • Reactions of Ethers • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Ugi Reaction

Historical Records

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[ 6274-82-4 ]

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Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.18
TPSA :	68.65 Å²

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) :	-6.71 cm/s

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	-0.78
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	0.65

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

Log S (ESOL) :	-1.74
Solubility :	3.31 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (Ali) :	-2.02
Solubility :	1.75 mg/ml ; 0.00955 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	4.06 mg/ml ; 0.0222 mol/l
Class :	Soluble

[ CAS No. 6274-82-4 ] 2,6-Dimethoxyisonicotinic acid

Quality Control of [ 6274-82-4 ]

Related Doc. of [ 6274-82-4 ]

Product Details of [ 6274-82-4 ]

Calculated chemistry of [ 6274-82-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 6274-82-4 ]

Application In Synthesis of [ 6274-82-4 ]

[ 6274-82-4 ] Synthesis Path-Downstream 1~2

Technical Information