[ CAS No. 62492-41-5 ]

Name: 62492-41-5|1-Chloro-2-methoxy-5-methyl-4-nitrobenzene|98%
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Quality Control of [ 62492-41-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 62492-41-5 ]

SDS Specification

Alternatived Products of [ 62492-41-5 ]

Product Details of [ 62492-41-5 ]

CAS No. :	62492-41-5	MDL No. :	MFCD23703045
Formula :	C₈H₈ClNO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CNOXJOUJOZTIKY-UHFFFAOYSA-N
M.W :	201.61 g/mol	Pubchem ID :	12325878
Synonyms :

Calculated chemistry of [ 62492-41-5 ]

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 :	55.05 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	2.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.198 mg/ml ; 0.000984 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.061 mg/ml ; 0.000302 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.246 mg/ml ; 0.00122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Safety of [ 62492-41-5 ]

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

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.

Upstream synthesis route of [ 62492-41-5 ]
Downstream synthetic route of [ 62492-41-5 ]

[ 62492-41-5 ] Synthesis Path-Upstream 1~3

1
[ 134-19-0 ]
[ 62492-41-5 ]

Yield	Reaction Conditions	Operation in experiment
81%	With sodium nitrite 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.

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

2
[ 6962-44-3 ]
[ 62492-41-5 ]

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

3
[ 56843-30-2 ]
[ 62492-41-5 ]

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

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

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

Reference： [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 ]

Reference： [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.

Reference： [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 ]

Reference： [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 ]

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

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

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

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

Reference： [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.

Reference： [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.

Reference： [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 ]