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[ CAS No. 4025-64-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 4025-64-3
Chemical Structure| 4025-64-3
Structure of 4025-64-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4025-64-3 ]

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Product Details of [ 4025-64-3 ]

CAS No. :4025-64-3 MDL No. :MFCD00024877
Formula : C7H5ClO4S Boiling Point : No data available
Linear Structure Formula :- InChI Key :LMRKXSDOAFUINK-UHFFFAOYSA-N
M.W : 220.63 Pubchem ID :77641
Synonyms :

Calculated chemistry of [ 4025-64-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.48
TPSA : 79.82 ?2

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) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : 1.27
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 1.11
Log Po/w (SILICOS-IT) : 0.74
Consensus Log Po/w : 1.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.22
Solubility : 1.34 mg/ml ; 0.00606 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.629 mg/ml ; 0.00285 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.32
Solubility : 1.06 mg/ml ; 0.00479 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 4025-64-3 ]

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:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 4025-64-3 ]

* 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 [ 4025-64-3 ]

[ 4025-64-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 4025-64-3 ]
  • [ 63914-81-8 ]
  • 3-sulfobenzoic acid sodium salt [ No CAS ]
YieldReaction ConditionsOperation in experiment
94.3% With sodium hydroxide; In 5,5-dimethyl-1,3-cyclohexadiene; water; EXAMPLE 4 Preparation of sodium 3-sulfobenzoate 565.0 g of 3-(chlorosulfonyl)benzoic acid containing 32.9% water (corresponding to 379.1 g (1.72 mol) of 100% chlorosulfonylbenzoic acid) are admixed with 182 g of water and 1170 g of xylene and heated in a water separator. A total of 340 ml of water are distilled off azeotropically with xylene. After cooling the reaction mixture to 25 C. 210 g (1.73 mol) of 33% strength sodium hydroxide solution are added dropwise over 30 minutes. Subsequently another 170 ml of water are expelled. After cooling, the precipitated product is filtered off with suction. After drying at 100 C./100 torr (13.16 kPa) 370.2 g of sodium 3-sulfobenzoate are obtained, the purity determined by titration being 98.3%; this corresponds to a yield of 94.3%.
93.3% With sodium hydroxide; In water; chlorobenzene; EXAMPLE 5 Preparation of sodium 3-sulfobenzoate 273.6 g of 3-(chlorosulfonyl)benzoic acid containing 28.6% water (corresponding to 195.3 g (0.89 mol) of 100% chlorosulfonylbenzoic acid) are admixed with 50 g of water and 500 g of chlorobenzene and heated in a water separator. A total of 106 ml of water are expelled. After cooling the reaction mixture to 100 C., 108 g (0.89 mol) of 33% strength sodium hydroxide solution are added dropwise over 30 minutes. Subsequently a further 90 ml of water are expelled. After cooling, the precipitated product is filtered off with suction. After drying at 100 C./100 torr (13.16 kPa) 190.4 g of sodium 3-sulfobenzoate are obtained, the purity determined by titration being 97.3%; this corresponds to a yield of 93.3%.
  • 2
  • [ 4025-64-3 ]
  • [ 63914-81-8 ]
  • [ 121-53-9 ]
YieldReaction ConditionsOperation in experiment
95.6% In 5,5-dimethyl-1,3-cyclohexadiene; water; EXAMPLE 1 Preparation of 3-sulfobenzoic acid 300 g of 3-(chlorosulfonyl)benzoic acid containing 38.8% water (corresponding to 183.6 g (0.83 mol) of 100% chlorosulfonylbenzoic acid) are admixed with 150 g of water and heated at 100 C. for 1 hour. Then 600 g of xylene are added dropwise over 1 hour and a total of 260 ml of water are azeotropically distilled off with xylene. The reaction mixture is cooled and the precipitate is filtered off with suction. After drying at 100 C./100 torr (13.16 kPa) 164.7 g of 3-sulfobenzoic acid are obtained, the purity determined by titration being 97.7%; this corresponds to a yield of 95.6%.
95.4% In water; toluene; EXAMPLE 2 Preparation of 3-sulfobenzoic acid 300 g of 3-(chlorosulfonyl)benzoic acid containing 38.8% of water (corresponding to 183.6 g (0.83 mol) of 100% chlorosulfonylbenzoic acid) are admixed with 100 g of water and heated to 100 C. for 1 hour. Then 500 g of toluene are added dropwise over 1 hour and a total of 164 ml of water distilled off azeotropically with toluene. The reaction mixture is cooled and the precipitated product filtered off with suction. After drying at 100 C./100 torr (13.16 kPa) 163.5 g of 3-sulfobenzoic acid are obtained, the purity determined by titration being 98.2%; this corresponds to a yield of 95.4%.
95.6% In 5,5-dimethyl-1,3-cyclohexadiene; water; EXAMPLE 3 Preparation of 3-sulfobenzoic acid 250 g of 3-(chlorosulfonyl)benzoic acid containing 35.9% of water (corresponding to 160.2 g (0.73 mol) of 100% chlorosulfonylbenzoic acid) are admixed with 86 g of water and 500 g of xylene and heated in a water separator. A total of 171 ml of water are expelled. The reaction mixture is cooled and the precipitated product filtered off with suction. After drying at 100 C./100 torr (13.16 kPa) 144.3 g of 3-sulfobenzoic acid are obtained, the purity determined by titration being 97.5%; this corresponds to a yield of 95.6%.
  • 3
  • [ 4025-64-3 ]
  • [ 111628-39-8 ]
  • 3-(4-benzoxazol-2-yl-piperazin-1-sulfonyl)benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With triethylamine; In tetrahydrofuran; dichloromethane; at 0 - 20℃; General procedure: 2-(Piperazin-1-yl)benzazolylderivatives 5a-d (1 equivalent) and triethylamine (1.5 equivalents) were dissolved in25 mL dry CH2Cl2 and cooled to 0C in an ice salt bath. Then the required 3 or 4-Chloro-sulfonylbenzoicacid (1.1 equivalents) dissolved in 15 mL dry THF was added dropwise. After theaddition, the reaction mixture was stirred at 0C for a further 1 h and then allowed to warm toroom temperature and the course of the reaction followed by TLC (CH2Cl2/MeOH/konz. NH3:898/100/2). After indicating the end of the reaction, the mixture was evaporated to dryness, the residue was dissolved in dist. water and made slightly acidic (pH 6) with glacial acetic acid andstirred for about 30 mins. The solid formed was filtered by suction, washed with water andthen with petrol ether. The product was recrystallized from the appropriate solvent; the precipitateformed was filtered under suction and dried at 60C under high vacuum.
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