62492-41-5|1-Chloro-2-methoxy-5-methyl-4-nitrobenzene| Ambeed

Size	Price	VIP Price	US Stock	Global Stock	In Stock
{[ item.pr_size ]}		Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days

{[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

Quality Control of [ 62492-41-5 ] Purity: 98% SDS Specification

COA

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

NMR

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

CNMR

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

HPLC

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

LC-MS

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

1-2 Day Shipping
High Quality
Technical Support

Product Details of [ 62492-41-5 ]

CAS No. :	62492-41-5
Formula :	C₈H₈ClNO₃
M.W :	201.61
SMILES Code :	O=[N+](C1=C(C)C=C(Cl)C(OC)=C1)[O-]
MDL No. :	MFCD23703045
Boiling Point :	No data available
InChI Key :	CNOXJOUJOZTIKY-UHFFFAOYSA-N
Pubchem ID :	12325878

Safety of [ 62492-41-5 ]

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

Computational Chemistry of [ 62492-41-5 ] Show Less

Physicochemical Properties

Num. heavy atoms	13
Num. arom. heavy atoms	6
Fraction Csp3	0.25
Num. rotatable bonds	2
Num. H-bond acceptors	3.0
Num. H-bond donors	0.0
Molar Refractivity	51.73
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	55.05 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.91
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	2.71
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.57
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.	2.34
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	0.78
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.06

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.01
Solubility	0.198 mg/ml ; 0.000984 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.	-3.52
Solubility	0.061 mg/ml ; 0.000302 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	-2.91
Solubility	0.246 mg/ml ; 0.00122 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	Yes
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.	-5.61 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	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

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	2.0 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)	2.02

Application In Synthesis of [ 62492-41-5 ]

* 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 [ 62492-41-5 ]

[ 62492-41-5 ] Synthesis Path-Downstream 1~19

1
[ 62492-41-5 ]
[ 124-41-4 ]
[ 7509-11-7 ]

References: [1]Journal of the Chemical Society,1927,p. 586.
[2]Journal of the Chemical Society,1927,p. 586.

2
[ 62492-41-5 ]
[ 62492-42-6 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1909,vol. 28,p. 402.
[2]Helvetica Chimica Acta,1977,vol. 60,p. 265 - 283.

3
[ 134-19-0 ]
[ 62492-41-5 ]

Yield	Reaction Conditions	Operation in experiment
0.45 g (81%)	With sodium nitrite;copper(l) chloride; In hydrogenchloride; water;	2-chloro-4-methyl-5-nitroanisole (S4) To a solution of S3 (0.5 g, 2.75 mmol) in 5 ml of water and 5 ml of concentrated HCl cooled at 5° C. was added dropwise a solution of 200 mg of NaNO2 in 3 ml of water. The mixture was stirred at 5° C. for 1 h, then poured slowly into a stirred solution of 0.35 g of CuCl in 5 ml of concentrated HCl. After N2 evolution ceased, the precipitate formed was filtered, washed three times with cold water and dried to give 0.45 g (81percent) of S4 as a grey-yellow solid.

References: [1]Helvetica Chimica Acta,1977,vol. 60,p. 265 - 283.
[2]Patent: US5989451,1999,A .

4
diazotized 6-nitro-4-methoxy-3-amino-toluene [ No CAS ]
[ 62492-41-5 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1909,vol. 28,p. 398.
Chemisches Zentralblatt,1910,vol. 81,p. 260.

5
[ 62492-41-5 ]
[ 62492-43-7 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1909,vol. 28,p. 402.

6
[ 6962-44-3 ]
[ 62492-41-5 ]

References: [1]Helvetica Chimica Acta,1977,vol. 60,p. 265 - 283.

7
[ 56843-30-2 ]
[ 62492-41-5 ]

References: [1]Helvetica Chimica Acta,1977,vol. 60,p. 265 - 283.

8
[ 62492-41-5 ]
[ 2365-48-2 ]
[ 190961-71-8 ]

Yield	Reaction Conditions	Operation in experiment
135 mg (62%)	With LiOH; In N,N-dimethyl-formamide;	Methyl (R)-3-hydroxy-6-(2-octyloxy)-5-nitrobenzo[b]thiophene-2-carboxylate (S5) Under a N2 atmosphere, a mixture of S4 (197 mg, 0.57 mmol), anhydrous LiOH (48 mg, 2 mmol) and methyl thioglycolate (91 mg, 0.86 mmol) in dry DMF (10 ml) was stirred overnight at room temperature. The mixture was poured into H2 O (40 ml), acidified with 3M HCl and extracted with ethyl acetate. The combined extracts were washed with 1M HCl, brine, dried (MgSO4) and concentrated to give a yellow oil. Purification by flash chromatography on silica gel (30percent ethyl acetate/toluene) gave 135 mg (62percent) of S5 as a yellow waxy solid: mp 54-55 ° C.; 1 H NMR (200 MHz, CDCl3) delta 0.87 (t, J=6.7 Hz, 3H), 1.24-1.80 (m, 10H), 1.39 (d, J=6.2 Hz, 3H), 3.95 (s, 3H), 4.54 (m, J=6.0 Hz, 1H), 7.26 (s, 1H), 8.31 (s, 1H), 10.1 (s, 1H); 13 C NMR (50 MHz, CDCl1) delta 14.0, 19.2, 22.6, 25.2, 29.1, 31.7, 36.1, 52.3, 77.0, 101.5, 107.8, 120.1, 122.3, 140.0, 143.5, 151.7, 159.2, 166.8; MS (CI) m/e 382 (M+1, 3), 270 (100), 232 (98), 212 (18), 202 (48), 149 (12), 113 (19); HRMS (EI) calculated for C18 H23 NO6 S: 381.1246. Found: 381.1252.

References: [1]Patent: US5989451,1999,A .

9
potassiumhexacyanoferrate(II) trihydrate [ No CAS ]
[ 62492-41-5 ]
C₉H₈N₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With palladium diacetate; potassium carbonate; XPhos; In 1,4-dioxane; water; at 140℃; for 0.5h;Microwave irradiation;	To a solution of <strong>[62492-41-5]1-chloro-2-methoxy-5-methyl-4-nitrobenzene</strong> (1.000 g, 4.960 mmol) indioxane (2 mL) and water (2 mL) is added palladium diacetate (111 mg, 0.496 mmol),potassium ferrocyanide trihydrate (524 mg, 1.240 mmol), XPhos (473 mg, 0.992 mmol) and potassium carbonate (171 mg, 1.240 mmol). The resulting mixture is heated to 140 00 under microwave irradiation for 30 mm. Water is added and the mixture extracted with EtOAc. The combined organic layer is dried (MgSO4), filtered, concentrated in vacuoand the crude product B-3c is purified by chromatography if necessary.

References: [1]Patent: WO2016/26937,2016,A1 .Location in patent: Page/Page column 96.

10
[ 62492-41-5 ]
(S)-7-chloro-1-(5-chloro-4-methoxy-2-nitrophenyl)-6-fluoro-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole [ No CAS ]