[ CAS No. 1039020-81-9 ] {[proInfo.proName]}

Name: 1039020-81-9|Methyl 2-(chlorosulfonyl)-5-nitrobenzoate|95%
Brand: Ambeed
SKU: A443893
Price: 55.0 USD
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Limited Quantity	USD 15-60
Inaccessible (Haz class 6.1), Domestic	USD 80+
Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

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Quality Control of [ 1039020-81-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1039020-81-9 ]

SDS Specification

Alternatived Products of [ 1039020-81-9 ]

Product Details of [ 1039020-81-9 ]

CAS No. :	1039020-81-9	MDL No. :	MFCD25970336
Formula :	C₈H₆ClNO₆S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPTIZFCHBWTYSC-UHFFFAOYSA-N
M.W :	279.65	Pubchem ID :	59285013
Synonyms :

Calculated chemistry of [ 1039020-81-9 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.63
TPSA :	114.64 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	-0.82
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.283 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (Ali) :	-4.3
Solubility :	0.0139 mg/ml ; 0.0000497 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	1.13 mg/ml ; 0.00405 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.4

Safety of [ 1039020-81-9 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1039020-81-9 ]

* 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 [ 1039020-81-9 ]
Downstream synthetic route of [ 1039020-81-9 ]

[ 1039020-81-9 ] Synthesis Path-Upstream 1~3

1
[ 3816-62-4 ]
[ 1039020-81-9 ]

Reference： [1] Patent: EP2105435, 2009, A1, . Location in patent: Page/Page column 58

2
[ 53531-45-6 ]
[ 1039020-81-9 ]

Yield	Reaction Conditions	Operation in experiment
2.754 g	With ammonium nitrate; chloro-trimethyl-silane In dichloromethane at 50℃; Sealed tube	First, extraction step (2) is obtained 2,2'-thio-bis (4-nitrobenzoate)5.1g (12mmol) It was dissolved in 60mL containing 5.04g (60mmol) of 95percent pureammonium nitrate and 42.3mL TMSCl (96mmol) Of methylene chloride, to obtain areaction solution, and the reaction solution was placed in a sealed glass tube,to make the reaction Solution was 50 ° C and the reaction was stirred 15h ~24h, the reaction was monitored by TLC; the end of the reaction, the reactionsolution It cooled to room temperature, filtered, and then were washed with200mL water and 100mL saturated brine filtrate, the resulting The filtrate wasdried over anhydrous Na 2 SO 4 dried overnight under reduced pressure and thenthe solvent was distilled off from the filtrate to give a solid 2.754g The bodyis 2-methoxycarbonyl-4-nitrobenzenesulfonyl chloride.

Reference： [1] Patent: CN103626708, 2016, B, . Location in patent: Paragraph 0064-0066

3
[ 6307-82-0 ]
[ 1039020-81-9 ]

Reference： [1] Patent: CN103626708, 2016, B,

[ 1039020-81-9 ] Synthesis Path-Downstream 1~22

1
[ 3816-62-4 ]
[ 1039020-81-9 ]

Yield	Reaction Conditions	Operation in experiment
		REFERENCE EXAMPLE 10 ; [Show Image] To a mixed solution of methyl 2-amino-4-nitrobenzoate (4.3 g, 22 mmol) in ethyl acetate (21 ml) and concentrated hydrochloric acid (39 ml) was added dropwise an aqueous solution (10 ml) of sodium nitrite (1.61 g, 23 mmol) with cooling by an ice bath, and the mixture was stirred at the same temperature for 30 minutes. Thereto was added dropwise a mixed solution of copper (II) chloride dihydrate (1.76 g, 10 mmol), sodium bisulfite (23 g, 220 mmol), acetic acid (28 ml) and concentrated hydrochloric acid (10 ml), and the mixture was stirred at room temperature for 30 minutes. The reaction solution was poured into ice, and the precipitated sulfonyl chloride was filtered and washed with water. The resulting sulfonyl chloride was added to saturated ammonia water at room temperature, and the mixture was stirred at the same temperature for 2 days. The mixture was adjusted to pH 1 to 2 by concentrated hydrochloric acid, extracted with ethyl acetate, and the extract was washed with water and saturated saline, dried over sodium sulfate, and then concentrated in vacuo. The residue was filtered by ethyl acetate-hexane to give the above compound (3.0 g, yield 60%). MS(m/z):227[M-H]+

Reference： [1]Patent: EP2105435,2009,A1 .Location in patent: Page/Page column 58

2
[ 1039020-81-9 ]
[ 22952-20-1 ]

Yield	Reaction Conditions	Operation in experiment
	With ammonia; In water; at 20℃;Saturated solution;	REFERENCE EXAMPLE 10 ; [Show Image] To a mixed solution of methyl 2-amino-4-nitrobenzoate (4.3 g, 22 mmol) in ethyl acetate (21 ml) and concentrated hydrochloric acid (39 ml) was added dropwise an aqueous solution (10 ml) of sodium nitrite (1.61 g, 23 mmol) with cooling by an ice bath, and the mixture was stirred at the same temperature for 30 minutes. Thereto was added dropwise a mixed solution of copper (II) chloride dihydrate (1.76 g, 10 mmol), sodium bisulfite (23 g, 220 mmol), acetic acid (28 ml) and concentrated hydrochloric acid (10 ml), and the mixture was stirred at room temperature for 30 minutes. The reaction solution was poured into ice, and the precipitated sulfonyl chloride was filtered and washed with water. The resulting sulfonyl chloride was added to saturated ammonia water at room temperature, and the mixture was stirred at the same temperature for 2 days. The mixture was adjusted to pH 1 to 2 by concentrated hydrochloric acid, extracted with ethyl acetate, and the extract was washed with water and saturated saline, dried over sodium sulfate, and then concentrated in vacuo. The residue was filtered by ethyl acetate-hexane to give the above compound (3.0 g, yield 60%). MS(m/z):227[M-H]+

Reference： [1]Patent: EP2105435,2009,A1 .Location in patent: Page/Page column 58

3
[ 56-41-7 ]
[ 1039020-81-9 ]
[ 1197342-53-2 ]

Reference： [1]Angewandte Chemie - International Edition,2009,vol. 48,p. 7591 - 7594

4
[ 1039020-81-9 ]
[ 7524-50-7 ]
[ 1197342-40-7 ]

Reference： [1]Angewandte Chemie - International Edition,2009,vol. 48,p. 7591 - 7594

5
[ 1039020-81-9 ]
[ 73-22-3 ]
ENS-L-Trp-OH [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2009,vol. 48,p. 7591 - 7594

6
methyl 2-mercapto-5-nitrobenzoate [ No CAS ]
[ 1039020-81-9 ]

Reference： [1]Angewandte Chemie - International Edition,2009,vol. 48,p. 7591 - 7594

7
[ 1039020-81-9 ]
3-(4-chloro-6-methoxy-pyrimidin-2-yl)-1-(2-methoxycarbonyl-4-aminophenyl)sulfonylurea [ No CAS ]

Reference： [1]Patent: CN103626708,2016,B

8
[ 1039020-81-9 ]
3-(4-chloro-6-methoxy-pyrimidin-2-yl)-1-(2-methoxycarbonyl-4-aminophenyl)sulfonylurea sodium [ No CAS ]

Reference： [1]Patent: CN103626708,2016,B

9
[ 5734-64-5 ]
[ 1039020-81-9 ]
[ 917-61-3 ]
3-(4-chloro-6-methoxy-pyrimidin-2-yl)-1-(2-methoxycarbonyl-4-nitrophenyl)sulfonylurea [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
0.69 g	With pyridine; In acetonitrile; at 40 - 45℃; for 6h;	First, at roomtemperature, were added into 100mL flask 1.09g (0.0067mol) of 98% purity2-amino-4-chloro-6-methoxy-pyrimidine, 0.449g (0.0067mol) of 97% pure sodiumcyanate, 8mL Acetonitrile and 0.5mL of pyridine then 100mL flask was placed inan oil bath pot; Weigh Step (3) prepared<strong>[1039020-81-9]2-methoxycarbonyl-4-nitrobenzenesulfonyl chloride</strong> 1.865g (0.0067mol) wasdissolved in 4mL of acetonitrile stand; oil bath Pot set temperature 40 ~ 45 C, when the temperature is constant at 40 ~ 45 C when the pot flask into anoil bath solution of 2-methoxy Carbonyl-4-nitrobenzenesulfonyl chloride inacetonitrile 3h after completion of the dropwise addition, reaction wascontinued for 3h; completion of the reaction, too Filtered to give a yellowishwhite flocculent solid, then a small amount of acetonitrile and plenty of waterwere used to wash white Solid color, white flocculent solid was washed cleanand placed in 80 C after vacuum drying oven to give 0.69 g3- (4-chloro-6-methoxy-pyrimidin-2-yl) -1- (2-methoxycarbonyl-4-nitrophenyl)sulfonylureas, such as F 2 having the formula As follows:

Reference： [1]Patent: CN103626708,2016,B .Location in patent: Paragraph 0067-0073

10
[ 6307-82-0 ]
[ 1039020-81-9 ]

Reference： [1]Patent: CN103626708,2016,B

11
2-methoxycarbonyl-4-nitrophenyl tert-butylsulfide [ No CAS ]
[ 1039020-81-9 ]

Reference： [1]Patent: CN103626708,2016,B

12
[ 53531-45-6 ]
[ 1039020-81-9 ]

Yield	Reaction Conditions	Operation in experiment
2.754 g	With ammonium nitrate; chloro-trimethyl-silane; In dichloromethane; at 50℃;Sealed tube;	First, extraction step (2) is obtained 2,2'-thio-bis (4-nitrobenzoate)5.1g (12mmol) It was dissolved in 60mL containing 5.04g (60mmol) of 95% pureammonium nitrate and 42.3mL TMSCl (96mmol) Of methylene chloride, to obtain areaction solution, and the reaction solution was placed in a sealed glass tube,to make the reaction Solution was 50 C and the reaction was stirred 15h ~24h, the reaction was monitored by TLC; the end of the reaction, the reactionsolution It cooled to room temperature, filtered, and then were washed with200mL water and 100mL saturated brine filtrate, the resulting The filtrate wasdried over anhydrous Na 2 SO 4 dried overnight under reduced pressure and thenthe solvent was distilled off from the filtrate to give a solid 2.754g The bodyis 2-methoxycarbonyl-4-nitrobenzenesulfonyl chloride.

Reference： [1]Patent: CN103626708,2016,B .Location in patent: Paragraph 0064-0066

13
[ 219715-62-5 ]
[ 1039020-81-9 ]
2‐methoxycarbonyl-N‐{5,8‐dimethoxy‐[1,2,4]triazolo[1,5‐c]pyrimidin‐2‐yl}‐4‐nitrobenzene‐1‐sulfonamide [ No CAS ]