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

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Chemical Structure| 554-95-0
Chemical Structure| 554-95-0
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Product Details of [ 554-95-0 ]

CAS No. :554-95-0 MDL No. :MFCD00002517
Formula : C9H6O6 Boiling Point : -
Linear Structure Formula :(C6H3)(C(O)OH)3 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 ]      Expand+

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 ?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) : -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.

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

[ 554-95-0 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 499-06-9 ]
  • [ 499-49-0 ]
  • [ 554-95-0 ]
  • 2
  • [ 499-49-0 ]
  • [ 554-95-0 ]
  • 3
  • [ 108-67-8 ]
  • [ 499-06-9 ]
  • [ 499-49-0 ]
  • [ 554-95-0 ]
  • 6
  • [ 554-95-0 ]
  • [ 6147-53-1 ]
  • [ 65039-08-9 ]
  • [ 174899-82-2 ]
  • [ 951026-20-3 ]
  • 7
  • [ 366-18-7 ]
  • [ 554-95-0 ]
  • [ 6147-53-1 ]
  • [ 174899-82-2 ]
  • (EMIm)[Co2(trimesate)4H7(2,2′-bipyridyl)2] [ No CAS ]
  • 8
  • [ 554-95-0 ]
  • [ 6147-53-1 ]
  • [ 174899-82-2 ]
  • Co5(OH)2(OAc)8(H2O)x [ No CAS ]
  • 9
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 143131-66-2 ]
  • [ 554-95-0 ]
  • [(zinc)3(mu.-OH2)2(1,3,5-benzenetricarboxylate)2(1,4-bis(1,2,4-triazol-1-ylmethyl)benzene)3]*4H2O [ No CAS ]
  • 10
  • cobalt(II) chloride hexahydrate [ No CAS ]
  • [ 143131-66-2 ]
  • [ 554-95-0 ]
  • [Co3(1,4-bis(1,2,4-triazol-1-ylmethyl)benzene)2(1,3,5-benzenetricarboxylate)2(H2O)2]n [ No CAS ]
  • 11
  • cobalt(II) nitrate hexahydrate [ No CAS ]
  • [ 143131-66-2 ]
  • [ 554-95-0 ]
  • [Co3(1,4-bis(1,2,4-triazol-1-ylmethyl)benzene)3(benzene-1,3,5-tricarboxylate)2(H2O)2] [ No CAS ]
  • 12
  • [ 7343-34-2 ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 554-95-0 ]
  • [Zn(3,5-dimethyl-1-H-1,2,4-triazole)(1,3,5-benzenetricarboxylate)1/3]n [ No CAS ]
  • 13
  • [ 554-95-0 ]
  • [ 3347-62-4 ]
  • benzene-1,3,5-tricarboxylic acid*3-phenyl-5-methylpyrazole [ No CAS ]
  • 14
  • [ 4054-67-5 ]
  • [ 554-95-0 ]
  • 2C9H6O6*C10H14N4 [ No CAS ]
  • 15
  • [ 37718-11-9 ]
  • [ 617-84-5 ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 554-95-0 ]
  • 0.5C4H11N*Zn(2+)*0.67C9H3O6(3-)*0.25C4H2N2O2(2-)*0.5H(1+) [ No CAS ]
  • 16
  • cobalt(II) nitrate hexahydrate [ No CAS ]
  • [ 554-95-0 ]
  • [ 7732-18-5 ]
  • [ 69506-85-0 ]
  • 2C9H3O6(3-)*3Co(2+)*C9H12N4*10H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% In N,N-dimethyl acetamide; at 20 - 100℃; for 96h; A mixture of Co(NO3)2·6H2O (0.2mmol, 58.2mg), 1,3-BIP (0.20mmol, 35.2mg), H3BTC (0.20mmol, 42.0mg) and DMA-H2O (2mL+2mL) was placed in a vial, heated to 100C for 3d and then cooled to room temperature over 24h. Yellow block crystals of complex 1 were collected, washed with water and air-dried (yield: 69%). Elemental analysis (wt%) calcd for C36H50Co3N8O22 (Mr=1123.63): C, 38.45; H, 4.44; N, 9.97. Found: C, 38.61; H, 4.74; N, 9.40%. IR (cm-1): 3364 (bs), 3114 (m), 2939 (m), 1618 (s), 1562 (s), 1432 (m), 1374 (s), 1235 (w), 1099 (m), 796 (m).
  • 17
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 554-95-0 ]
  • [ 33513-42-7 ]
  • [ 69506-85-0 ]
  • 2C9H3O6(3-)*3Zn(2+)*3C9H12N4*2C3H7NO [ No CAS ]
YieldReaction ConditionsOperation in experiment
57% In water; at 20 - 100℃; for 96h; A mixture of Zn(NO3)2·6H2O (0.2mmol, 58.4mg), 1,3-BIP (0.20mmol, 35.2mg), H3BTC (0.20mmol, 42.0mg) and DMF-H2O (2mL+2mL) was placed in a vial, heated to 100C for 3d and then cooled to room temperature over 24h. The resulting product was colorless block crystals, which were washed with alcohol to give a pure sample (yield: 57%). Elemental analysis (wt%) calcd for C51H56N14O14Zn3 (Mr=1223.09): C, 48.07; H, 4.16; N, 14.88. Found: C, 47.66; H, 4.35; N, 15.25%. IR (cm-1): 3439 (bs), 3120 (m), 2936 (m), 1624 (s), 1574 (s), 1432 (m), 1374 (s), 1335 (m), 1096 (m), 949 (m).
  • 18
  • copper(II) nitrate trihydrate [ No CAS ]
  • [ 127-19-5 ]
  • [ 554-95-0 ]
  • [ 69506-85-0 ]
  • 2C9H3O6(3-)*3Cu(2+)*3C9H12N4*C4H9NO [ No CAS ]
YieldReaction ConditionsOperation in experiment
39% In water; at 20 - 100℃; for 96h; General procedure: A mixture of Co(NO3)2·6H2O (0.2mmol, 58.2mg), 1,3-BIP (0.20mmol, 35.2mg), H3BTC (0.20mmol, 42.0mg) and DMA-H2O (2mL+2mL) was placed in a vial, heated to 100C for 3d and then cooled to room temperature over 24h. Yellow block crystals of complex 1 were collected, washed with water and air-dried (yield: 69%).
  • 19
  • [ 554-95-0 ]
  • [ 18653-98-0 ]
  • 3C16H20N2O2*2C9H6O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
49% In methanol; for 0.25h;Heating; A methanolic (10 mL) solution of H3BTC (0.21 g,1.00 mmol) and BzE (0.27 g, 1.00 mmol) in 1:1 mol ratio was heated for 15 min. The resultant colorless solution was filtered and allowed to stand at room temperature. Colorless block-shaped crystals of compound 1 were obtained by slow evaporation of the solvent in 49 % (0.32 g, 0.49 mmol)yield. Anal Calc. for C68H80N6O20: C, 62.76; H, 6.20; N,6.46. Found: C, 62.32; H, 6.61; N, 6.21 %. IR (KBr, cm-1): 3585, 3343, 3081, 2547, 1879, 1717, 1611, 1463, 1405,1280, 1105, 933, 904, 834, 781, 743, 681, 610, 541, 459.
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