[ CAS No. 83282-49-9 ]

Name: 83282-49-9|5,6-Dimethylpicolinic acid|95%
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Quality Control of [ 83282-49-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 83282-49-9 ]

Product Details of [ 83282-49-9 ]

CAS No. :	83282-49-9	MDL No. :	MFCD11044335
Formula :	C₈H₉NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QEFFZWNEMCFCAN-UHFFFAOYSA-N
M.W :	151.16	Pubchem ID :	13209570
Synonyms :

Calculated chemistry of [ 83282-49-9 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.13
TPSA :	50.19 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	-0.45
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.36 mg/ml ; 0.00897 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.09 mg/ml ; 0.00723 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.06 mg/ml ; 0.007 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Safety of [ 83282-49-9 ]

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 [ 83282-49-9 ]

* 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 [ 83282-49-9 ]
Downstream synthetic route of [ 83282-49-9 ]

[ 83282-49-9 ] Synthesis Path-Upstream 1~1

1
[ 59146-67-7 ]
[ 83282-49-9 ]

Yield	Reaction Conditions	Operation in experiment
80%	Heating / reflux	5,6-Dimethylpicolinic acid: 5,6-dimethylpicolinonitrile (example 91b) was refluxed in concentrated HCl (15 mL) overnight. The solvent was evaporated and the solid residue was co-evaporated several times with EtOH. Drying provided 453 mg of 5,6-Dimethylpicolinic acid (80percent) as a white solid. MS (M+H, 152.1).

Reference： [1] Patent: US2005/84506, 2005, A1, . Location in patent: Page/Page column 52

[ 83282-49-9 ] Synthesis Path-Downstream 1~23

1
[ 4418-61-5 ]
[ 83282-49-9 ]
[ 83282-50-2 ]

Yield	Reaction Conditions	Operation in experiment
	With 1,1'-carbonyldiimidazole;	EXAMPLE 23 0.55 g of <strong>[83282-49-9]5,6-dimethyl-2-pyridinecarboxylic acid</strong>, 0.77 g of N,N'-carbonyldiimidazole and 0.48 g of 5-aminotetrazole are treated in the same manner as described in Example 2. The crude product thus obtained is recrystallized from a mixture of dimethylformamide and ethanol, whereby 0.44 g of N-(5-tetrazolyl)-5,6-dimethyl-2-pyridinecarboxamide is obtained. M.p. 240-242 C. (decomp.) Sodium salt: M.p. >300 C.

Reference： [1]Journal of Medicinal Chemistry,1984,vol. 27,p. 125 - 128
[2]Patent: US4404214,1983,A

2
[ 496-72-0 ]
[ 83282-49-9 ]
2-(5,6-Dimethyl-pyridin-2-yl)-5-methyl-1H-benzoimidazole [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1980,vol. 23,p. 734 - 738

3
[ 83282-49-9 ]
[ 95-54-5 ]
2-(5,6-Dimethyl-pyridin-2-yl)-1H-benzoimidazole [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1980,vol. 23,p. 734 - 738

4
[ 59146-67-7 ]
[ 83282-49-9 ]

Yield	Reaction Conditions	Operation in experiment
80%	With hydrogenchloride; water;Heating / reflux;	5,6-Dimethylpicolinic acid: <strong>[59146-67-7]5,6-dimethylpicolinonitrile</strong> (example 91b) was refluxed in concentrated HCl (15 mL) overnight. The solvent was evaporated and the solid residue was co-evaporated several times with EtOH. Drying provided 453 mg of 5,6-Dimethylpicolinic acid (80%) as a white solid. MS (M+H, 152.1).

Reference： [1]Patent: US2005/84506,2005,A1 .Location in patent: Page/Page column 52

5
[ 83282-49-9 ]
[ 18107-18-1 ]
5,6-dimethyl-pyridine-2-carboxylic acid methyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
12.8 g	In methanol; hexane; dichloromethane; at -5.0℃; for 0.5h;	<strong>[83282-49-9]5,6-dimethyl-pyridine-2-carboxylic acid</strong> methyl ester77.4 ml 2 mol/L trimethylsilyldiazomethan in hexane was added to 5, 6-dimethyl-pyridine-2- carboxylic acid in 150 mL methanol and 600 mL dichlormethane at -5C. The reaction was stirred 0.5h at -5C and then warm up to RT. The solvent was removed and the residue was purified by chromatorgaphie on Silica (cyclohexane 7: ethyl acetate 3) to give 12.8 g desired product.Rt: 0.49 (method M)(M+H)+: 166
12.8 g	With methanol; In hexane; dichloromethane; at -5.0℃; for 0.5h;	6.01.08 <strong>[83282-49-9]5,6-dimethyl-pyridine-2-carboxylic acid</strong> methyl ester 77.4 ml 2 mol/L trimethylsilyldiazomethan in hexane was added to <strong>[83282-49-9]5,6-dimethyl-pyridine-2-carboxylic acid</strong> in 150 mL methanol and 600 mL dichlormethane at -5 C. The reaction was stirred 0.5 h at -5 C. and then warm up to RT. The solvent was removed and the residue was purified by chromatography on Silica (cyclohexane 7: ethyl acetate 3) to give 12.8 g desired product. Rt: 0.49 (method M)

Reference： [1]Patent: WO2013/79460,2013,A1 .Location in patent: Page/Page column 47
[2]Patent: US2013/137688,2013,A1 .Location in patent: Paragraph 0243; 0244; 0245; 0246

6
[ 67-56-1 ]
[ 83282-49-9 ]
5,6-dimethyl-pyridine-2-carboxylic acid methyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
12.8 g	With diazomethyl-trimethyl-silane; In hexane; dichloromethane; at -5.0℃; for 0.5h;	6.01.24 5,6-Dimethyl-pyridine-2-carboxylic acid methyl ester 77.4 ml 2 mol/L trimethylsilyldiazomethan in hexane was added to <strong>[83282-49-9]5,6-dimethyl-pyridine-2-carboxylic acid</strong> in 150 mL methanol and 600 mL dichlormethane at -5 C. and the reaction was stirred for 0.5 h. After warming to RT the solvent was removed and the residue was purified by chromatorgaphie on Silica (cyclohexane/ethyl acetate: 7/3) to give 12.8 g of the desired product. Rt: 0.49 (method M), (M+H)+: 166

Reference： [1]Patent: US2013/143870,2013,A1 .Location in patent: Paragraph 0364; 0365; 0366

7
[ 83282-49-9 ]
N-(7-ethoxy-2-ethylimidazo[1,2-a]pyridin-6-yl)-3,4-difluorobenzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Example 35 N-(7-ethoxy-2-ethylimidazo[1,2-a]pyridin-6-yl)-3,4-difluorobenzamide Example 35 was prepared in a similar fashion to Example 34: with 3,4-difluorobenzoic acid replacing 5,6-dimethylpyridine-2-carboxylic acid to yield N-(7-ethoxy-2-ethylimidazo[1,2-a]pyridin-6-yl)-3,4-difluorobenzamide. 1H NMR (500 MHz, METHANOL-d4) δ ppm 1.41 (t, J=7.63 Hz, 3H) 1.59 (t, J=7.02 Hz, 3H) 2.82-2.95 (m, 2H) 4.42 (q, J=6.71 Hz, 2H) 7.26 (s, 1H) 7.50 (dt, J=10.38, 8.24 Hz, 1H) 7.81 (s, 1H) 7.84 (ddd, J=6.41, 4.27, 2.14 Hz, 1H) 7.93 (ddd, J=10.99, 7.63, 2.14 Hz, 1H) 9.42 (s, 1H).