945-30-2|2,5-Diaminoterephthalic acid| Ambeed

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Quality Control of [ 945-30-2 ] Purity: 95% SDS Specification

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Product Citations

Selective Adsorption of Magnesium Using Lithium Carboxylate-Based Covalent Organic Frameworks

Altaf, Ataf Ali ; Khosropour, Ahmadreza ; Zadehnazari, Amin ; Kausar, Samia ; Zarei, Amin ; Mosleh, Imann , et al.

DOI: 10.1021/acsapm.4c04084 ACS Appl. Polym. Mater.,2025,7(6):3787-3796.

Abstract: Magnesium and lithium exhibit similar behaviors in aqueous solutions, making their separation from each other in saltlake brine challenging. Here, we report the design and synthesis of four lithium carboxylate-based covalent organic frameworks (COFs), ATSA-1 through ATSA-4, that selectively adsorb Mg²⁺ ions over Li⁺ . Adsorption performance was investigated under varying initial Mg²⁺ concentrations, adsorbent dosages, and contact times. Among the COFs, ATSA-4 demonstrated the highest Mg²⁺ adsorption capacity, reaching 19 mg g⁻¹. Adsorption data aligned with the Langmuir isotherm model, while kinetic analysis indicated a pseudo-second-order model best described Mg²⁺ uptake. Regeneration tests revealed that hydrochloric acid at pH 3 efficiently desorbed Mg²⁺, enabling the COF reusability. Additionally, a COF-supported ultrafiltration bed yielded a Mg²⁺ separation flux of 19 g h⁻¹ m⁻² . The ATSA-COF series further displayed a high selectivity for Mg²⁺ in mixed Mg²⁺/Li⁺ solutions.

Keywords: COFs ; kinetics ; selective separation ; lithium ion ; magnesium ion

Purchased from AmBeed: 34374-88-4 ; 945-30-2

Product Details of [ 945-30-2 ]

CAS No. :	945-30-2
Formula :	C₈H₈N₂O₄
M.W :	196.16
SMILES Code :	O=C(O)C1=CC(N)=C(C(O)=O)C=C1N
MDL No. :	MFCD00464161
InChI Key :	WIOZZYWDYUOMAY-UHFFFAOYSA-N
Pubchem ID :	816761

Safety of [ 945-30-2 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 945-30-2 ] Show Less

Physicochemical Properties

Num. heavy atoms	14
Num. arom. heavy atoms	6
Fraction Csp3	0.0
Num. rotatable bonds	2
Num. H-bond acceptors	4.0
Num. H-bond donors	4.0
Molar Refractivity	49.17
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	126.64 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	0.44
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	0.72
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	0.26
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.	-1.02
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	-0.78
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	-0.08

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.69
Solubility	3.96 mg/ml ; 0.0202 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.	-2.96
Solubility	0.216 mg/ml ; 0.0011 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	-0.43
Solubility	72.7 mg/ml ; 0.371 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.	-6.99 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	1.0
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)	1.14

Application In Synthesis of [ 945-30-2 ]

* 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 [ 945-30-2 ]

[ 945-30-2 ] Synthesis Path-Downstream 1~31

1
[ 15403-46-0 ]
[ 945-30-2 ]

References: [1]Chemische Berichte,1888,vol. 21,p. 1765.
[2]Journal of the American Chemical Society,1905,vol. 27,p. 1137.

2
[ 945-30-2 ]
[ 108-24-7 ]
[ 22438-03-5 ]

References: [1]Journal of the American Chemical Society,1907,vol. 29,p. 735.

3
[ 945-30-2 ]
[ 79-11-8 ]
[ 101281-20-3 ]

References: [1]Chemische Berichte,1958,vol. 91,p. 393,397.

4
[ 945-30-2 ]
[ 106-50-3 ]

References: [1]Synthesis,1980,p. 578 - 580.

5
[ 115705-50-5 ]
[ 945-30-2 ]

References: [1]Journal of Organic Chemistry,1988,vol. 53,p. 4209 - 4218.

6
[ 945-30-2 ]
[ 108-24-7 ]
[ 115705-51-6 ]

References: [1]Journal of Organic Chemistry,1988,vol. 53,p. 4209 - 4218.

7
[ 75545-04-9 ]
[ 945-30-2 ]

References: [1]Synthesis,1980,p. 578 - 580.

8
[ 2550-73-4 ]
alkaline hypochlorite solution [ No CAS ]
[ 945-30-2 ]

References: [1]Patent: DE433277, .
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 15,p. 211.

11
pyromellitic acid diimide [ No CAS ]
[ 945-30-2 ]

References: [1]Patent: DE433277, .
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 15,p. 211.

12
C₁₆H₁₃N₃O₉S₃ [ No CAS ]
[ 945-30-2 ]
C₄₆H₃₂N₁₄O₂₄S₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		A solution of cyanuric chloride (9.2g, O.Odeltamol) in acetone (100ml) was added to a mixture of ice/water (30Og) to form a cyanuric chloride suspension.Intermediate (1 b) from stage (b) (24.4g, O.Odeltamol) was dissolved in water (200ml), adjusted to pH 7 by the addition of 2N lithium hydroxide solution and then added to the above described cyanuric chloride suspension at a temperature of from 0 to 50C to form a reaction mixture. The pH of the reaction mixture was maintained at 5-6.5 using 2N lithium hydroxide solution for a period of 1 hour.<strong>[945-30-2]2,5-diaminoterephthalic acid</strong> (4.9g, 0.025mol) was dissolved in water (200ml), which was then adjusted to pH 7 by the addition of 2N lithium hydroxide solution to form a solution. The solution was then added to the reaction mixture. The reaction mixture was stirred at a temperature of 350C and a pH of 7-8 (using 2N lithium hydroxide solution) for a period of 18 hours. The reaction mixture was allowed to cool to 250C and the resultant precipitate was collected by filtration, washed with acetone (200ml) and dried to give a solid. <n="18"/>The above solid was dissolved in a solution of LiOH (5Og) in water (500ml) and the resultant solution was stirred at a temperature of 750C for a period of 3hours. The product was precipitated by the addition of lithium chloride (10Og) and collected by filtration. The product was dissolved in water (300ml) and purified by dialysis in membrane tubing to conductivity of less than 50muS/cm. After evaporating the water at a temperature of 6O0C Dye (1) was obtained (9.5g) in the form of an orange solid. Dye (1 ) is obtained in the form of the lithium salt.

References: [1]Patent: WO2007/132152,2007,A2 .Location in patent: Page/Page column 14-17.

13
[ 610-29-7 ]
[ 945-30-2 ]

References: [1]Journal of Organic Chemistry,1988,vol. 53,p. 4209 - 4218.

14
[ 945-30-2 ]
[ 22438-03-5 ]

References: [1]Journal of Organic Chemistry,1988,vol. 53,p. 4209 - 4218.

15
[ 945-30-2 ]
[ 115705-52-7 ]

References: [1]Journal of Organic Chemistry,1988,vol. 53,p. 4209 - 4218.

16
[ 945-30-2 ]
[ 758648-09-8 ]

References: [1]Journal of Organic Chemistry,1988,vol. 53,p. 4209 - 4218.

17
[ 945-30-2 ]
[ 115705-57-2 ]

References: [1]Journal of Organic Chemistry,1988,vol. 53,p. 4209 - 4218.

18
[ 945-30-2 ]
[ 115705-55-0 ]

References: [1]Journal of Organic Chemistry,1988,vol. 53,p. 4209 - 4218.

19
[ 945-30-2 ]
[ 115705-56-1 ]

References: [1]Journal of Organic Chemistry,1988,vol. 53,p. 4209 - 4218.

20
[ 945-30-2 ]
N-(3-Amino-7-hydrazinocarbonyl-2-methyl-8-nitro-4-oxo-3,4-dihydro-quinazolin-6-yl)-acetamide [ No CAS ]

References: [1]Journal of Organic Chemistry,1988,vol. 53,p. 4209 - 4218.

21
[ 945-30-2 ]
[ 115705-53-8 ]

References: [1]Journal of Organic Chemistry,1988,vol. 53,p. 4209 - 4218.

22
[ 945-30-2 ]
[ 115705-59-4 ]

References: [1]Journal of Organic Chemistry,1988,vol. 53,p. 4209 - 4218.

23
[ 10312-55-7 ]
[ 945-30-2 ]

References: [1]Journal of Organic Chemistry,1988,vol. 53,p. 4209 - 4218.

24
[ 115705-49-2 ]
[ 945-30-2 ]

References: [1]Journal of Organic Chemistry,1988,vol. 53,p. 4209 - 4218.

25
2-Formylamino-5-nitro-terephthalic acid [ No CAS ]
[ 945-30-2 ]

References: [1]Journal of Organic Chemistry,1988,vol. 53,p. 4209 - 4218.

26
[ 13520-92-8 ]
[ 64-18-6 ]
[ 945-30-2 ]
6Zr⁽⁴⁺⁾*10CHO₂^(1-)*4O^(2-)*4HO^(1-)*2C₈H₇N₂O₄^(1-) [ No CAS ]

References: [1]Inorganic Chemistry,2015,vol. 54,p. 10701 - 10710.

27
dysprosium(III) nitrate hexahydrate [ No CAS ]
[ 945-30-2 ]
[ 73016-08-7 ]
[ 68-12-2 ]
[Dy(ant)((NH₂)₂-bdc)_0.5(DMF)₂]·DMF·H₂O}_n [ No CAS ]

References: [1]CrystEngComm,2016,vol. 18,p. 3055 - 3063.

28
dysprosium(III) nitrate hexahydrate [ No CAS ]
[ 945-30-2 ]
[ 68-12-2 ]
[Dy((NH₂)₂-bdc)_1.5(DMF)₂]·DMF·H₂O}_n [ No CAS ]

References: [1]CrystEngComm,2016,vol. 18,p. 3055 - 3063.

29
<i>N,N'</i>-(2,5-dimethyl-<i>p</i>-phenylene)-bis-acetamide [ No CAS ]
[ 945-30-2 ]

References: [1]Electrochemistry Communications,2018,vol. 93,p. 71 - 75.

30
[ 115705-51-6 ]
[ 945-30-2 ]

References: [1]Electrochemistry Communications,2018,vol. 93,p. 71 - 75.

31
[ 945-30-2 ]
dilithium 2,5-diaminoterephthalate [ No CAS ]

References: [1]Electrochemistry Communications,2018,vol. 93,p. 71 - 75.

Historical Records

Technical Information

• Alkyl Halide Occurrence • Arndt-Eistert Homologation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Hunsdiecker-Borodin Reaction • Hydride Reductions • Leuckart-Wallach Reaction • Mannich Reaction • Passerini Reaction • Petasis Reaction • Preparation of Amines • Preparation of Carboxylic Acids • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Carboxylic Acids • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction

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H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 945-30-2

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CAS No.: 945-30-2

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