[ CAS No. 394729-98-7 ]

Name: 394729-98-7|2-Chloro-4-methoxynicotinic acid|98%
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Quality Control of [ 394729-98-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 394729-98-7 ]

Product Details of [ 394729-98-7 ]

CAS No. :	394729-98-7	MDL No. :	MFCD18378504
Formula :	C₇H₆ClNO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBHVWHBZHRBHRQ-UHFFFAOYSA-N
M.W :	187.58	Pubchem ID :	84071045
Synonyms :

Calculated chemistry of [ 394729-98-7 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.7
TPSA :	59.42 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	-0.76
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.61 mg/ml ; 0.00858 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	1.3 mg/ml ; 0.00694 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.35 mg/ml ; 0.00718 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Safety of [ 394729-98-7 ]

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 [ 394729-98-7 ]

* 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 [ 394729-98-7 ]
Downstream synthetic route of [ 394729-98-7 ]

[ 394729-98-7 ] Synthesis Path-Upstream 1~3

1
[ 17228-69-2 ]
[ 124-38-9 ]
[ 394729-98-7 ]

Reference： [1] Patent: WO2007/48070, 2007, A2, . Location in patent: Page/Page column 111
[2] Patent: WO2016/95204, 2016, A1, . Location in patent: Page/Page column 57; 58

2
[ 17368-12-6 ]
[ 394729-98-7 ]

Reference： [1] Patent: WO2016/95204, 2016, A1,

3
[ 864229-51-6 ]
[ 394729-98-7 ]

Reference： [1] Journal of Organic Chemistry, 2005, vol. 70, # 16, p. 6204 - 6212

[ 394729-98-7 ] Synthesis Path-Downstream 1~68

1
[ 394729-98-7 ]
[ 394729-97-6 ]

Reference： [1]Tetrahedron Letters,2001,vol. 42,p. 8697 - 8699
[2]Journal of Organic Chemistry,2005,vol. 70,p. 6204 - 6212

2
[ 864229-51-6 ]
[ 394729-98-7 ]

Reference： [1]Journal of Organic Chemistry,2005,vol. 70,p. 6204 - 6212

3
ethyl 2-cyano-5-(dimethylamino)-3-methoxypenta-2,4-dienoate [ No CAS ]
[ 394729-98-7 ]

Reference： [1]Journal of Organic Chemistry,2005,vol. 70,p. 6204 - 6212

4
[ 394729-98-7 ]
[ 864229-50-5 ]

Reference： [1]Journal of Organic Chemistry,2005,vol. 70,p. 6204 - 6212

5
[ 394729-98-7 ]
Variolin B [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2005,vol. 70,p. 6204 - 6212
[2]Journal of Organic Chemistry,2005,vol. 70,p. 6204 - 6212
[3]Tetrahedron Letters,2001,vol. 42,p. 8697 - 8699
[4]Tetrahedron Letters,2001,vol. 42,p. 8697 - 8699

6
[ 394729-98-7 ]
[ 388573-31-7 ]

7
[ 394729-98-7 ]
[ 388573-32-8 ]

8
[ 394729-98-7 ]
[ 388573-30-6 ]

Reference： [1]Journal of Organic Chemistry,2005,vol. 70,p. 6204 - 6212
[2]Tetrahedron Letters,2001,vol. 42,p. 8697 - 8699

9
[ 394729-98-7 ]
[ 388573-33-9 ]

10
[ 394729-98-7 ]
[ 388573-34-0 ]

11
[ 2941-62-0 ]
[ 394729-98-7 ]
2-chloro-4-methoxy-N-(2-methylbenzo[d]thiazol-6-yl)nicotinamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; HATU;dmap; In N,N-dimethyl-formamide; at 60℃; for 3h;	To a solution of <strong>[394729-98-7]2-chloro-4-methoxynicotinic acid</strong> (100 mg) in DMF (1 mL) was added 2- methylbenzo[d]thiazol-6-amine (131 mg), DMAP (13 mg), DIPEA (279 mL) and HATU (304 mg). The mixture was stirred for 3h at 60 0C, then cooled to RT. The residue was partitioned between CH2Cl2 and brine and extracted with CH2Cl2. The organic layer was dried with MgSO4, filtered, and condensed. The crude compound was purified by chromatography.

Reference： [1]Patent: WO2007/48070,2007,A2 .Location in patent: Page/Page column 131

12
[ 17228-69-2 ]
[ 124-38-9 ]
[ 394729-98-7 ]

Yield	Reaction Conditions	Operation in experiment
		N-butyl lithium (5.59 mL) was added to a solution of 2-chloro-4-methoxypyridine (403 mg) in THF at -78 0C. The resulting solution was stirred for 2 h. CO2 was bubbled throughThe mixture and stirred 'at -78 0C for 5h. The mixture was diluted with water and washed with CH2Cl2. The aqueous layer was acidified to pH 7. Water was removed in vacuum. Solid was suspended in EtOH and salts were filtered.
	With n-butyllithium; In tetrahydrofuran; at -78℃; for 0.5h;	To a solution of the product from step 1 (3.68 g, 25.7 mmol) in THF (50 mnL) at -78 Cwas added dropwise, n-BuLi (12 mL, 30 mmol). After stirring at -78 C for 30 mm, the mixture was added to dryice quickly and the mixture adjusted to pH 3 with 1M HCI. The mixture was diluted with EtOAc (70 mL), washed with water, brine, dried over MgSO4 and filtered, The filtrate was concentrated in vacuo to give the crude product as a solid used directly in the next step. LRMS iu/z (M±H) 188,0 found, 188.0 required.

Reference： [1]Patent: WO2007/48070,2007,A2 .Location in patent: Page/Page column 111
[2]Patent: WO2016/95204,2016,A1 .Location in patent: Page/Page column 57; 58

13
[ 394729-98-7 ]
ethyl 2-(((3R,5R)-1-(2-(2H-1,2,3-triazol-2-yl)benzoyl)-5-methylpyrrolidin-3-yl)amino)-4-methoxynicotnate [ No CAS ]

Reference： [1]Patent: WO2016/95204,2016,A1

14
[ 64-17-5 ]
[ 394729-98-7 ]
[ 864229-51-6 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; at 20℃; for 12h;	To a solution of the product from step 2(2.2 g. 1L8 mmol) in ethanol (30 mE) was added cone. H2504 at RT The mixture was stirred for 12 h, diluted with EtOAc (100 mL) and the pH of the mixture adjusted 7 with 1M aq. Na2CO3. The organic layer was washed with water, brine, dried over ]4g504, and filtered. The filtrate w as concentrated in vacuo to give the crudeproduct as a solid which was used directly in the next step. LRMS mlz tM+H) 216.0 found,216.0 required.

Reference： [1]Patent: WO2016/95204,2016,A1 .Location in patent: Page/Page column 57; 58

15
[ 17368-12-6 ]
[ 394729-98-7 ]

Reference： [1]Patent: WO2016/95204,2016,A1

16
[ 394729-98-7 ]
4-hydroxy-5-oxo-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepine-8-carbonitrile [ No CAS ]