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

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 554-95-0
Chemical Structure| 554-95-0
Structure of 554-95-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 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   1~10

  • 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 ]
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