[ CAS No. 554-95-0 ] {[proInfo.proName]}

Name: 554-95-0|Benzene-1,3,5-tricarboxylic acid|98%
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SKU: A284402
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Quality Control of [ 554-95-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 554-95-0 ]

SDS Specification

Alternatived Products of [ 554-95-0 ]

Product Details of [ 554-95-0 ]

CAS No. :	554-95-0	MDL No. :	MFCD00002517
Formula :	C₉H₆O₆	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QMKYBPDZANOJGF-UHFFFAOYSA-N
M.W :	210.14	Pubchem ID :	11138
Synonyms :	Benzene-1,3,5-tricarboxylic acid;NSC 3998;TMA	Chemical Name :	Benzene-1,3,5-tricarboxylic acid

Calculated chemistry of [ 554-95-0 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	47.32
TPSA :	111.9 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.17
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	0.07
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	5.84 mg/ml ; 0.0278 mol/l
Class :	Very soluble
Log S (Ali) :	-2.42
Solubility :	0.799 mg/ml ; 0.0038 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.53
Solubility :	62.6 mg/ml ; 0.298 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

Safety of [ 554-95-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 554-95-0 ]

* 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 [ 554-95-0 ]
Downstream synthetic route of [ 554-95-0 ]

[ 554-95-0 ] Synthesis Path-Upstream 1~5

1
[ 554-95-0 ]
[ 38588-64-6 ]

Reference： [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 19, p. 4188 - 4201
[2] Journal of the American Chemical Society, 1999, vol. 121, # 44, p. 10286 - 10296
[3] Tetrahedron, 1997, vol. 53, # 37, p. 12497 - 12504
[4] Tetrahedron, 1993, vol. 49, # 39, p. 8761 - 8770
[5] European Journal of Organic Chemistry, 2018, vol. 2018, # 37, p. 5180 - 5192

2
[ 67-56-1 ]
[ 554-95-0 ]
[ 2672-58-4 ]
[ 38588-64-6 ]
[ 18263-95-1 ]

Reference： [1] Inorganic Chemistry, 2015, vol. 54, # 4, p. 1785 - 1790

3
[ 554-95-0 ]
[ 16526-69-5 ]
[ 16526-68-4 ]

Reference： [1] Journal of Organic Chemistry, 2002, vol. 67, # 26, p. 9288 - 9294

4
[ 554-95-0 ]
[ 16526-68-4 ]

Reference： [1] Journal of Organic Chemistry, 1981, vol. 46, p. 5140 - 5143

5
[ 918871-51-9 ]
[ 554-95-0 ]
[ 132705-51-2 ]
[ 6415-07-2 ]

Reference： [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 17, p. 3689 - 3701

[ 554-95-0 ] Synthesis Path-Downstream 1~88

1
[ 499-06-9 ]
[ 499-49-0 ]
[ 554-95-0 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1868,vol. 147,p. 296

2
[ 499-06-9 ]
[ 554-95-0 ]

Yield	Reaction Conditions	Operation in experiment
95%	With zirconium(II) acetate; triethanolamine; oxygen; cobalt(II) acetate; manganese(II) acetate; acetic acid; potassium bromide; at 80℃; for 7h;Reflux;	Into a reaction flask equipped with a mechanical stirrer, an oxygen-enriched glass tube, a constant-pressure dropping funnel, a thermometer and a reflux condenser, 120 g of <strong>[499-06-9]3,5-dimethylbenzoic acid</strong>, 720 g of glacial acetic acid, 4 g of cobalt acetate, 4 g of acetic acid Manganese, 4 g potassium bromide, 4 g zirconium acetate, and 2 g triethanolamine, Heating up to 80 deg C, Open oxygen 1L / min, Until reflux, To maintain the reflux state of oxygen for 7 hours, Sample detection of less than 0.5% of the raw material for the reaction end, Cooling and filtration of crude and mother liquor, Crude to be refined, The mother liquor is applied after adsorption by activated carbon. Up to 10 g of activated carbon, Heating to 80 ~ 90 deg C temperature adsorption for 1 hour, Followed by cooling to 60 C for filtration, Weighing to do the next batch.To a 1000 ml reaction flask was added 120 g of <strong>[499-06-9]3,5-dimethylbenzoic acid</strong>; Mother liquid water, If not enough to make up to acetic acid supplement to acetic acid 720g, 0.4 g of cobalt acetate, 0.4 g of manganese acetate, 0.4 g of potassium bromide and 0.4 g of vinegar were added Zirconium and 0.2 g of triethanolamine, Reaction operation with the approval. After the reaction was carried out according to the above method of mother liquor, Feeding ratio unchanged. Refining: To the 5000 ml beaker, add 2500 ml of water, In front of the bulk of crude, Plus pH = 8, And heated to 80 C, Add 5g activated carbon stirring decolorization 40min, filter, The filtrate was heated to 90 C and acidified with 10% dilute sulfuric acid, Adjust pH = 1, Cooled to 10 C, Filter drying finished products.

Reference： [1]Patent: CN106431887,2017,A .Location in patent: Paragraph 0063-0079
[2]Justus Liebigs Annalen der Chemie,1867,vol. 141,p. 134
[3]Doklady Akademii Nauk SSSR,1954,vol. 99,p. 1003,1004
Chem.Abstr.,1956,p. 251
[4]Justus Liebigs Annalen der Chemie,1868,vol. 147,p. 296

3
[ 779-90-8 ]
[ 554-95-0 ]

Reference： [1]Journal of the American Chemical Society,1950,vol. 72,p. 2037

4
[ 499-49-0 ]
[ 554-95-0 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1868,vol. 147,p. 296
[2]Justus Liebigs Annalen der Chemie,1899,vol. 305,p. 137,140

5
[ 4464-18-0 ]
[ 554-95-0 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1948,vol. 560,p. 104,112

6
[ 108-70-3 ]
[ 201230-82-2 ]
[ 121-91-5 ]
[ 554-95-0 ]

Reference： [1]Chemistry Letters,1987,p. 577 - 580

7
[ 554-95-0 ]
[ 16526-68-4 ]

Reference： [1]Journal of Organic Chemistry,1981,vol. 46,p. 5140 - 5143

8
[ 108-67-8 ]
[ 499-06-9 ]
[ 499-49-0 ]
[ 554-95-0 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1980,vol. 45,p. 1555 - 1566

9
[ 108-67-8 ]
[ 499-49-0 ]
[ 554-95-0 ]

Reference： [1]Tetrahedron,2006,vol. 62,p. 6695 - 6699
[2]Collection of Czechoslovak Chemical Communications,1980,vol. 45,p. 880 - 887

10
[ 554-95-0 ]
[ 4464-18-0 ]

Reference： [1]Chemistry - A European Journal,2015,vol. 21,p. 590 - 600
[2]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 5194 - 5196
[3]Canadian Journal of Chemistry,1996,vol. 74,p. 1762 - 1764
[4]Journal of Organic Chemistry,2003,vol. 68,p. 6859 - 6863
[5]Chemistry - A European Journal,2006,vol. 12,p. 138 - 148
[6]Chemical Communications,2005,p. 3676 - 3678
[7]Journal of the American Chemical Society,2004,vol. 126,p. 12395 - 12402
[8]Synthesis,2011,p. 3604 - 3611
[9]Tetrahedron Letters,2013,vol. 54,p. 1164 - 1168
[10]Chemistry - A European Journal,2018,vol. 24,p. 1816 - 1820
[11]Journal of Organometallic Chemistry,2018,vol. 867,p. 246 - 252

11
[ 779-90-8 ]
[ 7697-37-2 ]
[ 554-95-0 ]

Reference： [1]Chemische Berichte,1888,vol. 21,p. 1148

12
[ 4464-18-0 ]
[ 7697-37-2 ]
[ 554-95-0 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1948,vol. 560,p. 104,112

13
[ 554-95-0 ]
[ 626-19-7 ]
[ 3163-76-6 ]

Reference： [1]Bulletin of the Chemical Society of Japan,2001,vol. 74,p. 1803 - 1815

14
[ 554-95-0 ]
[ 16526-69-5 ]
[ 16526-68-4 ]

Reference： [1]Journal of Organic Chemistry,2002,vol. 67,p. 9288 - 9294

15
[ 554-95-0 ]
[ 127828-22-2 ]
[ 950830-78-1 ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 6776 - 6785

16
[ 554-95-0 ]
[ 3163-76-6 ]

Reference： [1]European Journal of Organic Chemistry,1998,p. 651 - 659
[2]Chemische Berichte,1959,vol. 92,p. 2532,2538
[3]Chinese Journal of Chemistry,2015,vol. 33,p. 90 - 94
[4]Chemical Communications,2016,vol. 52,p. 4128 - 4131
[5]Chemistry - A European Journal,2018,vol. 24,p. 1816 - 1820

17
[ 298-46-4 ]
[ 554-95-0 ]
[ 572916-60-0 ]

Yield	Reaction Conditions	Operation in experiment
	In methanol; dichloromethane;	[0173] 36 mg (0.1524 mmol) <strong>[298-46-4]carbamazepin</strong>e and 31 mg (0.1475 mmol) trimesic acid were dissolved in a solvent mixture of approximately 2 mL methanol and 2 mL dichloromethane. Slow evaporation of the solvent mixture yielded white starbursts of a 1:1 <strong>[298-46-4]carbamazepin</strong>e/trimesic acid co-crystal, as shown in FIG. 23B. [0174] Crystal data: (Bruker SMART-APEX CCD Diffractometer). C24H18N2O7, M=446.26, monoclinic C2/c; a=32.5312(50), b=5.2697(8), c=24.1594(37) , alpha=90, beta=98.191(3), gamma=900, V=4099.39(37) 3, T=-173 K, Z=8, mu(MO-Kalpha)=0.110 mm-1, Dc=1.439 Mg/m3, k=0.71073 3, F(000)1968, 2thetamax=26.43. 11581 reflections measured, 4459 unique (Rint=0.0611). Final residuals for 2777 parameters were R1=0.1563, wR2=0.1887 for I>2((I), and R1=0.1441, wR2=0.1204 for all 3601 data. [0175] Crystal packing: The co-crystals are sustained by hydrogen bonded carboxylic acid homodimers between <strong>[298-46-4]carbamazepin</strong>e and trimesic acid moieties and hydrogen bonded carboxylic acid-amine heterodimers between two trimesic acid moieties arranged in a stacked ladder formation. [0176] Infrared Spectroscopy: (Nicolet Avatar 320 FTIR). 3486 cm-1 (N-H stretch, 1 amine, CBZ); 1688 cm-1 (CO, 1 amide stretch, CBZ); 1602 cm-1 (CC, CBZ). [0177] Differential Scanning Calorimetry: (TA Instruments 2920 DSC). 273 C. (endotherm). m.p.=NA, decomposes at 278 C. (MEL-TEMP). (<strong>[298-46-4]carbamazepin</strong>e m.p.=191192 C., trimesic acid m.p.=380 C.) [0178] Thermogravimetric Analysis: (TA Instruments 2950 Hi-Resolution TGA). 62.83% weight loss starting at 2530 and a 30.20% weight loss starting at 2780 followed by complete decomposition. [0179] X-ray powder diffraction: (Rigaku Miniflex Diffractometer using CuKalpha (lambda=1.540562), 30 kV, 15 mA). The powder data were collected over an angular range of 3 to 40 2 in continuous scan mode using a step size of 0.022 and a scan speed of 2.0/min. XRPD analysis experimental: 10.736, 12.087, 16.857, 24.857, 27.857.

Reference： [1]Patent: US2003/224006,2003,A1 .Location in patent: Page 13

18
[ 554-95-0 ]
[ 38634-05-8 ]
[ 6018-89-9 ]
[ 890016-31-6 ]