Home Cart 0 Sign in  

[ CAS No. 26638-43-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
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+
Chemical Structure| 26638-43-7
Chemical Structure| 26638-43-7
Structure of 26638-43-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 26638-43-7 ]

Related Doc. of [ 26638-43-7 ]

Alternatived Products of [ 26638-43-7 ]

Product Details of [ 26638-43-7 ]

CAS No. :26638-43-7 MDL No. :MFCD00009797
Formula : C8H7ClO4S Boiling Point : -
Linear Structure Formula :- InChI Key :HUNUAFNLLYVTQD-UHFFFAOYSA-N
M.W : 234.66 Pubchem ID :117830
Synonyms :

Calculated chemistry of [ 26638-43-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.8
TPSA : 68.82 Ų

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) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.47
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 1.43
Log Po/w (SILICOS-IT) : 1.22
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 1.07 mg/ml ; 0.00457 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.706 mg/ml ; 0.00301 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.223 mg/ml ; 0.000951 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 26638-43-7 ]

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:
GHS Pictogram:

Application In Synthesis of [ 26638-43-7 ]

* 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 [ 26638-43-7 ]
  • Downstream synthetic route of [ 26638-43-7 ]

[ 26638-43-7 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 134-20-3 ]
  • [ 26638-43-7 ]
YieldReaction ConditionsOperation in experiment
94%
Stage #1: With hydrogenchloride; sodium nitrite In water at 80℃; for 0.0277778 h; Large scale
Stage #2: With sodium hydrogensulfite In dichloromethane; water at 100℃; for 0.025 h; Large scale
The first tubular reactor was 20 m long and 15 mm in diameter; the second tubular reactor length was40m, diameter of 10mm, copper ball packing diameter of 3mm. 1587 g of methyl anthranilate,(Containing 1916 g of hydrogen chloride) of 35 wtpercent hydrochloric acid, 6720 g of 30 wtpercent sodium nitrite solution(Containing 2016 g of sodium nitrite), 6825 g of saturated sodium bisulfite solution (containing sulfurous acidSodium hydride 2730 g), and the mass of methylene chloride was 7936 g.The first tubular reactor was weighed using a heat exchanger maintained at a temperature of 80 ° C20percent by weight of hydrochloric acid, and 40percent by weight of sodium nitrite solution, respectively,A storage tank 1, a second storage tank and a third storage tank, each of the three materials is passed through a first metering pump,The second metering pump and the third metering pump are simultaneously conveyed to the first mixer, and the flow rate is controlled so that the three metering pumps1: 5: 3 flow rate, the three strands of material mixed by the first mixer into the first tube reactionAnd the diazotization reaction was carried out at 80 ° C for a residence time of 100 s, and stored in a fourth storage tankSaturated sodium bisulfite solution and dichloromethane stored in the fifth tank, respectivelyThe fourth metering pump and the fifth metering pump and the diazotization reaction flowing out of the first tubular reactorLiquid and simultaneously fed to a second mixer to control the flow rate so that methyl anthranilate and saturatedThe molar flow ratio of sodium bisulfite was 1: 2.5, methyl anthranilate and methylene chlorideMass flow ratio of 1: 5; mixed by the second mixer after the second mixed solution into the pre-securityTemperature of 100 ° C, and a residence time in the tube of 90 s;Two minutes after the exit of the two-tube reactor, the reaction solution was collected and collected for 2 minutesAnd the amount of the o-aminobenzoic acid methyl ester was 624 g), and the reaction solution was allowed to stand in a receiving tankThe layers were separated, the organic layer was removed, the methylene chloride was removed and dried to give 2- (chlorosulfonyl)Yl) benzoic acid methyl ester (910 g) in a yield of 94percent
Reference: [1] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2116 - 2123
[2] Patent: CN105732441, 2016, A, . Location in patent: Paragraph 0041; 0042
[3] Patent: CN105949091, 2016, A, . Location in patent: Paragraph 0030
  • 2
  • [ 7446-09-5 ]
  • [ 134-20-3 ]
  • [ 26638-43-7 ]
Reference: [1] Patent: US4602938, 1986, A,
[2] Patent: US4647665, 1987, A,
[3] Patent: US4725303, 1988, A,
[4] Patent: US4725305, 1988, A,
[5] Patent: US4797484, 1989, A,
[6] Patent: US4840661, 1989, A,
[7] Patent: US4880932, 1989, A,
  • 3
  • [ 342-54-1 ]
  • [ 26638-43-7 ]
Reference: [1] ChemSusChem, 2017, vol. 10, # 1, p. 151 - 155
  • 4
  • [ 57897-77-5 ]
  • [ 26638-43-7 ]
Reference: [1] Journal of the American Chemical Society, 2006, vol. 128, # 35, p. 11693 - 11712
[2] Angewandte Chemie - International Edition, 2014, vol. 53, # 20, p. 5078 - 5082[3] Angew. Chem., 2014, vol. 126, # 20, p. 5178 - 5182,5
  • 5
  • [ 127-65-1 ]
  • [ 4892-02-8 ]
  • [ 26638-43-7 ]
Reference: [1] Journal of Organic Chemistry, 2016, vol. 81, # 7, p. 3051 - 3057
  • 6
  • [ 146335-12-8 ]
  • [ 26638-43-7 ]
Reference: [1] Synthesis, 1992, # 12, p. 1203 - 1204
[2] Synthesis, 1992, # 12, p. 1203 - 1204
  • 7
  • [ 81-08-3 ]
  • [ 26638-43-7 ]
Reference: [1] Journal of the American Chemical Society, 2006, vol. 128, # 35, p. 11693 - 11712
[2] Angewandte Chemie - International Edition, 2014, vol. 53, # 20, p. 5078 - 5082[3] Angew. Chem., 2014, vol. 126, # 20, p. 5178 - 5182,5
  • 8
  • [ 5459-63-2 ]
  • [ 26638-43-7 ]
Reference: [1] Patent: US2667503, 1951, ,
[2] Patent: US2667503, 1951, ,
  • 9
  • [ 119300-80-0 ]
  • [ 26638-43-7 ]
Reference: [1] Patent: DE124407, , ,
  • 10
  • [ 85-44-9 ]
  • [ 26638-43-7 ]
Reference: [1] Patent: CN105949091, 2016, A,
  • 11
  • [ 67-56-1 ]
  • [ 34684-21-4 ]
  • [ 26638-43-7 ]
Reference: [1] American Chemical Journal, 1906, vol. 35, p. 502
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 26638-43-7 ]

Aryls

Chemical Structure| 126535-26-0

[ 126535-26-0 ]

Methyl 2-(chlorosulfonyl)-3-methylbenzoate

Similarity: 0.99

Chemical Structure| 69812-51-7

[ 69812-51-7 ]

Methyl 4-chlorosulfonylbenzoate

Similarity: 0.91

Chemical Structure| 2548-29-0

[ 2548-29-0 ]

3-Chlorosulfonyl-4-methylbenzoic acid

Similarity: 0.90

Chemical Structure| 63555-50-0

[ 63555-50-0 ]

Methyl 3-(chlorosulfonyl)benzoate

Similarity: 0.90

Chemical Structure| 10130-89-9

[ 10130-89-9 ]

4-(Chlorosulfonyl)benzoic acid

Similarity: 0.85

Sulfonyl Chlorides

Chemical Structure| 126535-26-0

[ 126535-26-0 ]

Methyl 2-(chlorosulfonyl)-3-methylbenzoate

Similarity: 0.99

Chemical Structure| 2548-29-0

[ 2548-29-0 ]

3-Chlorosulfonyl-4-methylbenzoic acid

Similarity: 0.90

Chemical Structure| 63555-50-0

[ 63555-50-0 ]

Methyl 3-(chlorosulfonyl)benzoate

Similarity: 0.90

Chemical Structure| 10130-89-9

[ 10130-89-9 ]

4-(Chlorosulfonyl)benzoic acid

Similarity: 0.85

Chemical Structure| 4025-64-3

[ 4025-64-3 ]

3-(Chlorosulfonyl)benzoic acid

Similarity: 0.84

Chlorides

Chemical Structure| 126535-26-0

[ 126535-26-0 ]

Methyl 2-(chlorosulfonyl)-3-methylbenzoate

Similarity: 0.99

Chemical Structure| 69812-51-7

[ 69812-51-7 ]

Methyl 4-chlorosulfonylbenzoate

Similarity: 0.91

Chemical Structure| 2548-29-0

[ 2548-29-0 ]

3-Chlorosulfonyl-4-methylbenzoic acid

Similarity: 0.90

Chemical Structure| 63555-50-0

[ 63555-50-0 ]

Methyl 3-(chlorosulfonyl)benzoate

Similarity: 0.90

Chemical Structure| 10130-89-9

[ 10130-89-9 ]

4-(Chlorosulfonyl)benzoic acid

Similarity: 0.85

Esters

Chemical Structure| 126535-26-0

[ 126535-26-0 ]

Methyl 2-(chlorosulfonyl)-3-methylbenzoate

Similarity: 0.99

Chemical Structure| 69812-51-7

[ 69812-51-7 ]

Methyl 4-chlorosulfonylbenzoate

Similarity: 0.91

Chemical Structure| 63555-50-0

[ 63555-50-0 ]

Methyl 3-(chlorosulfonyl)benzoate

Similarity: 0.90

Chemical Structure| 85392-01-4

[ 85392-01-4 ]

Methyl 4-chloro-2-(chlorosulfonyl)benzoate

Similarity: 0.80

Chemical Structure| 4892-02-8

[ 4892-02-8 ]

Methyl 2-mercaptobenzoate

Similarity: 0.68