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[ CAS No. 88-45-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 88-45-9
Chemical Structure| 88-45-9
Structure of 88-45-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 88-45-9 ]

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Product Details of [ 88-45-9 ]

CAS No. :88-45-9 MDL No. :MFCD00007904
Formula : C6H8N2O3S Boiling Point : No data available
Linear Structure Formula :- InChI Key :HEAHMJLHQCESBZ-UHFFFAOYSA-N
M.W : 188.20 Pubchem ID :66617
Synonyms :

Calculated chemistry of [ 88-45-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 45.11
TPSA : 114.79 ?2

Pharmacokinetics

GI absorption : High
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) : -10.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.3
Log Po/w (XLOGP3) : -4.65
Log Po/w (WLOGP) : 1.19
Log Po/w (MLOGP) : -0.05
Log Po/w (SILICOS-IT) : -1.18
Consensus Log Po/w : -1.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 1.62
Solubility : 7820.0 mg/ml ; 41.6 mol/l
Class : Highly soluble
Log S (Ali) : 2.86
Solubility : 137000.0 mg/ml ; 730.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.03
Solubility : 17.5 mg/ml ; 0.0929 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.37

Safety of [ 88-45-9 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 88-45-9 ]

* 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 [ 88-45-9 ]

[ 88-45-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 926-39-6 ]
  • [ 117-59-9 ]
  • [ 88-45-9 ]
  • C21H18ClN4O11S3(3-)*3Na(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
(A). Dissolution: 100percent of the amount of 18.8 g of 2,5-diaminobenzenesulfonic acid was added to the water, and the pH was adjusted to 7 with 30percent sodium hydroxide solution at room temperature.(B) Step-by-step condensation: 200 g of crushed ice was added to the reactor, 100percent of 18.4 g of cyanuric chloride was added, 4 drops of ice-hardening aid and 5 minutes of ice- The solution was added with 97percent sodium bicarbonate to maintain pH = 2.5 ~ 3.0, temperature 0 ~ 5 , incubation reaction 4 ~ 5 hours, TLC plate to 2,5-diaminobenzenesulfonic acid completely disappeared as reaction End point, get a step condensate.(C). Two-step condensation: To the step 1 (b), add 14.1 g of ethanolamine sulfate, raise the temperature to 40 to 45 ° C over 30 minutes, adjust the pH to 6.5 to 7.0 with 15percent aqueous sodium carbonate, Plate to one step condensate disappeared into the reaction end, spare, get two step condensate.(D) Diazotization: 30.4 g of 30percent of industrial hydrochloric acid was added to the two-step condensate obtained in step (c), and the temperature was adjusted to 10 to 15 ° C. 7.33 g of sodium nitrite was rapidly added, and the reaction solution was kept Blue, stirring reaction 2 hours, the reaction is completed after the addition of sulfamic acid to eliminate unreacted nitrous acid, get diazo liquid, spare.(E). Coupling: 22.4 g of 1-naphthol-5-sulfonic acid was added to the reactor, and the diazonium solution of step (d) was added dropwise over 20 minutes at 20 to 25 ° C with 15percent Sodium aqueous solution to maintain the reaction pH = 6.0 ~ 7.0, with diazonium salt disappeared as the reaction end, in the coupling solution, that is, (6) reactive dye solution.(F). Salting: To the solution obtained in step (e), add sodium chloride to the solution, where the ratio of sodium chloride to the solution is 0.1 g: 1 mL, filter, filter the cake, dry and crush the finished dye.
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