394729-98-7|2-Chloro-4-methoxynicotinic acid| Ambeed

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Quality Control of [ 394729-98-7 ] Purity: 98% SDS Specification

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Product Details of [ 394729-98-7 ]

CAS No. :	394729-98-7
Formula :	C₇H₆ClNO₃
M.W :	187.58
SMILES Code :	O=C(O)C1=C(Cl)N=CC=C1OC
MDL No. :	MFCD18378504
InChI Key :	ZBHVWHBZHRBHRQ-UHFFFAOYSA-N
Pubchem ID :	84071045

Safety of [ 394729-98-7 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 394729-98-7 ] Show Less

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 ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	59.42 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.18
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	1.31
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.44
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	-0.76
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	1.37
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	0.91

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.07
Solubility	1.61 mg/ml ; 0.00858 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.16
Solubility	1.3 mg/ml ; 0.00694 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-2.14
Solubility	1.35 mg/ml ; 0.00718 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.51 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.56

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.67

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.

Downstream synthetic route of [ 394729-98-7 ]

[ 394729-98-7 ] Synthesis Path-Downstream 1~36

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

References: [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 ]

References: [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 ]

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

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

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

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

References: [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 ]

References: [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.

References: [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.

References: [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 ]

References: [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.

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

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