41360-32-1|2-Phenyl-2-sulfoacetic acid| Ambeed

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Quality Control of [ 41360-32-1 ] Purity: 95% SDS Specification

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Product Details of [ 41360-32-1 ]

CAS No. :	41360-32-1
Formula :	C₈H₈O₅S
M.W :	216.21
SMILES Code :	O=C(O)C(C1=CC=CC=C1)S(=O)(O)=O
MDL No. :	MFCD09952336
InChI Key :	USNMCXDGQQVYSW-UHFFFAOYSA-N
Pubchem ID :	413605

Safety of [ 41360-32-1 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H317-H319
Precautionary Statements:	P280-P305+P351+P338

Computational Chemistry of [ 41360-32-1 ] Show Less

Physicochemical Properties

Num. heavy atoms	14
Num. arom. heavy atoms	6
Fraction Csp3	0.12
Num. rotatable bonds	3
Num. H-bond acceptors	5.0
Num. H-bond donors	2.0
Molar Refractivity	48.52
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	100.05 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	-1.88
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	0.4
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.46
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.	0.56
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	-0.35
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	0.04

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.55
Solubility	6.07 mg/ml ; 0.0281 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.07
Solubility	1.85 mg/ml ; 0.00856 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	-1.18
Solubility	14.4 mg/ml ; 0.0665 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	No
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	No
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.	-7.33 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.	0.56

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	1.0 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)	2.58

Application In Synthesis of [ 41360-32-1 ]

* 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 [ 41360-32-1 ]

[ 41360-32-1 ] Synthesis Path-Downstream 1~36

2
[ 103-82-2 ]
[ 153661-28-0 ]
[ 41360-32-1 ]

References: [1]Patent: DE289028, .
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 12,p. 251.

3
[ 103-82-2 ]
[ 41360-32-1 ]

Yield	Reaction Conditions	Operation in experiment
		(1) Sulfonation reaction: The molten 200ml of 50percent oleum was transferred to a S03 generator, heated to 160°C, the generated S03 gas is passed into an absorption bottle containing 500 ml of 1,2-dichloroethane to generate white smoke in the absorption bottle, after the disappearance of the white smoke, the flow of S03 was stopped to prepare 200ml 1,2-dichloroethane S03 solution (wherein the number of moles of S03 is 1.84mmol); Under ice bath, 158 ml (1.84 mol) of 1,4-dioxane were added dropwise to the above solution, 152 g of phenylacetic acid were added in portions, stirred upto42 ~ 45 ° C and the reaction for 8 ~ 10h; (2) Quaternization : The reaction solution obtained in step (1) was poured into 600 ml of deionized water under an ice bath , stirred for 30min, making it layered, the organic phase was separated and washed 3 times or more with 0 ~ 5 ° C of deionized water, then sodium hydroxide at 0 ° C under ice bath, to adjust the pH value of 8 ~ 8.5, concentrated under reduced pressure to give crude styrene sulfonate disodium salt, and then 80percent ethanol was recrystallized, filtered , and dried to give sodium phenylacetate; where in, The method for the recrystallization of the alcohol washing is as follows: Alcohol solution with a concentration of 75 to 80percent as alcohol lotion, first 10~30min rapid stirring at a stirring rate than 500r / min, and then stir at a speed of 200 ~ 300r / min for 40 ~ 60min, finally, stirring at a rate of 30~50r / min for 20~30min to complete the recrystallization; (3) Ion exchange: Sodium phenylacetate obtained in step formulated as an aqueous solution of sodium phenylacetate of concentration 4 to 8percent , then 2 to 4 batches were added to the 732 cation exchange resin exchange column for exchange treatment, each batch of static exchange for 15 ~ 20min, collected exchange fluid of pH less than 7, resulting exchange fluid is enriched, again added to the exchange column, static exchange for 15 ~ 20min, collected exchange fluid of pH less than 5, finally, the exchange column is washed with deionized water, the effluent was collected, the exchange solution having a pH of less than 5 and the effluent were combined, concentrated under reduced pressure, and dried to obtain racemic a-sulfophenylacetic acid with water content less than 1 crystal water; Wherein, the drying method is: First dried in a vacuum oven in 0.05 ~ 0.08MPa,at 50 ~ 60 ° C for 3 ~ 5h, then placed in P2O5 desiccator and dried to save;

References: [1]Journal of the American Chemical Society,1953,vol. 75,p. 1651.
[2]Patent: CN107383060,2017,A .Location in patent: Paragraph 0018.

4
[ 41360-32-1 ]
(4-nitro-2-sulfo-phenyl)-acetic acid [ No CAS ]

References: [1]Patent: DE289028, .
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 12,p. 251.

5
[ 2882-19-1 ]
[ 41360-32-1 ]

References: [1]Jahresbericht ueber die Fortschritte der Chemie und Verwandter Theile Anderer Wissenschaften,1880,p. 856.
[2]Jahresbericht ueber die Fortschritte der Chemie und Verwandter Theile Anderer Wissenschaften,1880,p. 856.

6
[ 41360-32-1 ]
[ 39925-28-5 ]

References: [1]Journal of Medicinal Chemistry,1972,vol. 15,p. 1105 - 1108.

7
[ 41360-32-1 ]
[ 40125-73-3 ]

Yield	Reaction Conditions	Operation in experiment
91.83%	With bis(trichloromethyl) carbonate; N,N-dimethyl-formamide; In 1,2-dichloro-ethane; at 5 - 20℃; for 1h;	A solution of D (-) - sulfophenylacetyl chloride in dichloroethane was prepared in the same manner as in Example 1 (1) except that the amount of BTC / C2H4Cl2 solution and solvent dichloroethane was used, that of BTC / C2H4Cl2 solution Dropping temperature, reaction time, the experimental results shown in Table 1
81%	With thionyl chloride; N-ethyl-N,N-diisopropylamine; In diethyl ether; at -2 - 25℃; for 1.5h;	(1) 52.4 g of alpha-<strong>[41360-32-1]sulfophenylacetic acid</strong> was stirred and dissolved in 100 mL of diethyl ether.115 mL of thionyl chloride was added dropwise at -2 °C.2.0 ml of N,N-diisopropylethylamine was added dropwise.The reaction was then stirred at a temperature of 25 ° C for 1.5 hours.After the reaction is completed, the mixture is distilled to dryness under reduced pressure.The residue after distillation was washed twice with diethyl ether.Then, it was distilled to dryness under reduced pressure to obtain 58.1 g of alpha-sulfophenylacetyl chloride.Yield 81.0percent;
		A solution of Compound 6 (238 mg, 1.1 mmol) in methylene chloride (10 ml) was cooled to 0° C. Diisopropylethylamine (480 mul, 2.75 mmol) followed by trimethylchlorosilane (422 mul, 3.3 mmol) were added, and then stirred at room temperature for 2 hours. After the reaction mixture was cooled to ?30° C., thionyl chloride (96 mul, 1.32 mmol) was added thereto, and then stirred at 0° C. for 1 hour to form a solution of the acid chloride. Meanwhile, Compound 2 (1.07 g, 1.0 mmol) was dissolved in methylene chloride (10 ml), and then cooled to ?60° C. Subsequently, tributylamine (951 mul, 4.0 mmol) was added thereto. To the resulting mixed solution, the above-described solution of the acid chloride was added dropwise over 30 minutes. After stirring at 0° C. for 1 hour, 0.5 mol/L hydrochloric acid was added to the reaction mixture, followed by extraction with methylene chloride. The organic layer was washed with 0.2 mol/L hydrochloric acid, aqueous sodium hydrogen sulfite solution, then saturated brine, and then dried with anhydrous magnesium sulfate. After removing the insoluble material through filtration, the filtrate was concentrated in vacuo, and then dried under reduced pressure to yield Compound 7 as a brown foam solid.

With thionyl chloride; In diethyl ether; at 20℃; for 2h;

Under stirring at room temperature, to the alpha-<strong>[41360-32-1]sulfophenylacetic acid</strong> obtained in the step (3), 80 ml of diethyl ether and 176ml thionyl chloride, stirred at room temperature for 2h until uniform, 0.4ml catalyst DMF was added, heated to 42 ~ 43.5 ° C, stirred to carry out chlorosulfonylation reaction for 3.5 ~ 4h, the ether and excess thionyl chloride was evaporated under reduced pressure; (5) Sulfophenylacetyl chloride extraction: To the reaction mixture obtained in step (4), 360 ml of diethyl ether and n-hexane mixed in a volume ratio of 1: 1 were added in three portions, Sulfo phenylacetyl chloride crude was stirred, concentrated under reduced pressure, cooled and crystallized, filtered, evaporated to dryness , to give yellowish Sulfo phenylacetyl chloride; Where in, The cooling crystallization method is: First naturally cooled to room temperature, and then cooled to 0 ~ 5 ° C at a cooling rate of 5 ~ 10 ° C / min, the temperature was maintained for and then cooled to -15 ~ -20 ° C at a cooling rate of 3 ~ 5 ° C / min, the temperature was maintained for 20 ~ 30min, and finally cooled to -40 at a cooling rate of 1 ~ 3 ° C / min ° C, constant temperature to maintain for 30 ~ 60min;

References: [1]Patent: CN105218562,2016,A .Location in patent: Paragraph 0031; 0032; 0033.
[2]Patent: CN108373475,2018,A .Location in patent: Paragraph 0074; 0075.
[3]Journal of Medicinal Chemistry,1972,vol. 15,p. 1105 - 1108.
[4]Patent: US2013/96299,2013,A1 .Location in patent: Paragraph 0188.
[5]Patent: CN107383060,2017,A .Location in patent: Paragraph 0018.

8
[ 103-82-2 ]
[ 107-06-2 ]
dioxane-SO₃ [ No CAS ]
[ 41360-32-1 ]

References: [1]Journal of the American Chemical Society,1953,vol. 75,p. 1651.

9
[ 103-82-2 ]
[ 7664-93-9 ]
[ 153661-28-0 ]
[ 41360-32-1 ]

References: [1]Patent: DE289028, .
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 12,p. 251.

11
inactive phenylbromoacetic acid ethyl ester [ No CAS ]
[ 41360-32-1 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1928,vol. 47,p. 166.

12
ammonium salt of/the/ inactive phenylbromoacetic acid [ No CAS ]
[ 41360-32-1 ]
[ 611-71-2 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1928,vol. 47,p. 166.

13
sodium salt of/the/ inactive phenylchloroacetic acid [ No CAS ]
[ 41360-32-1 ]
[ 611-71-2 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1928,vol. 47,p. 166.

14
[ 41360-32-1 ]
[ 58569-36-1 ]

References: [1]Journal of Medicinal Chemistry,1972,vol. 15,p. 1105 - 1108.
[2]Patent: CN108373475,2018,A .
[3]Patent: CN108373475,2018,A .

15
[ 41360-32-1 ]
[ 39925-29-6 ]

References: [1]Journal of Medicinal Chemistry,1972,vol. 15,p. 1105 - 1108.

16
[ 41360-32-1 ]
6β-[((Ξ)-carboxy-phenyl-methanesulfonyl)-amino]-penicillanic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1972,vol. 15,p. 1105 - 1108.

Yield	Reaction Conditions	Operation in experiment
		When trichloroethyl 7beta-amino-6alphaH-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is acylated with one of the following carboxylic acids:...cyanomethylsulfinylacetic acidcyanomethylsulfonylacetic acidalpha-carboxy-2-thienylacetic acidalpha-carboxy-3-thienylacetic acidalpha-sulphophenylacetic acid3-thienylacetic acid
		When trichloroethyl 7beta-amino-6alphaH-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is acylated with one of the following carboxylic acids:...cyanomethylsulfinylacetic acidcyanomethylsulfonylacetic acidalpha-carboxy-2-thienylacetic acidalpha-carboxy-3-thienylacetic acidalpha-sulphophenylacetic acid3-thienylacetic acid1-tetrazolylacetic acid
		When trichloroethyl 7beta-amino-6alphaH-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is acylated with one of the following carboxylic acids:...cyanomethylsulfinylacetic acidcyanomethylsulfonylacetic acidalpha-carboxy-2-thienylacetic acidalpha-carboxy-3-thienylacetic acidalpha-sulphophenylacetic acid3-thienylacetic acid1-tetrazoylacetic acid

18
[ 41360-32-1 ]
[ 13194-73-5 ]
C₁₅H₁₃Br₂NO₄S [ No CAS ]