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[ CAS No. 3458-72-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3458-72-8
Chemical Structure| 3458-72-8
Structure of 3458-72-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3458-72-8 ]

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Product Details of [ 3458-72-8 ]

CAS No. :3458-72-8 MDL No. :MFCD00036406
Formula : C6H17N3O7 Boiling Point : -
Linear Structure Formula :- InChI Key :YWYZEGXAUVWDED-UHFFFAOYSA-N
M.W : 243.22 Pubchem ID :18954
Synonyms :
Triammonium citrate
Chemical Name :2-Hydroxy-1,2,3-propanetricarboxylic acid triammonium salt

Calculated chemistry of [ 3458-72-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 4.0
Molar Refractivity : 49.6
TPSA : 140.62 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -15.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -10.75
Log Po/w (WLOGP) : -4.12
Log Po/w (MLOGP) : -14.87
Log Po/w (SILICOS-IT) : -1.6
Consensus Log Po/w : -6.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 5.75
Solubility : 138000000.0 mg/ml ; 568000.0 mol/l
Class : Highly soluble
Log S (Ali) : 8.65
Solubility : 109000000000.0 mg/ml ; 448000000.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.71
Solubility : 12500.0 mg/ml ; 51.5 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.57

Safety of [ 3458-72-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3458-72-8 ]

* 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 [ 3458-72-8 ]

[ 3458-72-8 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 77-92-9 ]
  • [ 3458-72-8 ]
  • 3
  • [ 3458-72-8 ]
  • [ 7440-44-0 ]
  • 4
  • [ 3458-72-8 ]
  • silver nitrate [ No CAS ]
  • [ 126-45-4 ]
YieldReaction ConditionsOperation in experiment
In water; at 20.0℃; General procedure: Typically, a certain amount of GO dispersion was added to 6 mL AgNO3 solution (0.1 M) to obtain a homogenous solution. Then, 20 mL <strong>[3458-72-8]ammonium citrate</strong> solution (0.1 M) was added dropwise under magnetic stirring at room temperature. The gray precipitation was collected by centrifugation and rinsed with deionized water. The precipitation was re-dispersed into 20 mL water and irradiated for2 h. The obtained powders were dried in an oven at 70 C for a day and denoted as GAC-wt.%, where wt.% is the weight ratio of GO to C6H5Ag3O7. Pure C6H5Ag3O7 was prepared under the same experimentalc onditions without GO.
  • 5
  • tetrabutoxytitanium [ No CAS ]
  • [ 7664-41-7 ]
  • [ 7732-18-5 ]
  • [ 3458-72-8 ]
  • [ 77-92-9 ]
  • copper dichloride [ No CAS ]
  • 2C18H18O21Ti(2-)*2H(1+)*2H3N*6H2O*CuH12O6(2+) [ No CAS ]
  • 6
  • tetrabutoxytitanium [ No CAS ]
  • [ 7664-41-7 ]
  • [ 7732-18-5 ]
  • [ 3458-72-8 ]
  • [ 12125-02-9 ]
  • [ 77-92-9 ]
  • C18H18O21Ti(2-)*2H(1+)*2H3N*3H2O [ No CAS ]
  • 7
  • tetrabutoxytitanium [ No CAS ]
  • [ 7664-41-7 ]
  • [ 7732-18-5 ]
  • [ 3458-72-8 ]
  • [ 77-92-9 ]
  • manganese(ll) chloride [ No CAS ]
  • 2C18H18O21Ti(2-)*2H(1+)*2H3N*6H2O*H12MnO6(2+) [ No CAS ]
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