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[ CAS No. 81-11-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 81-11-8
Chemical Structure| 81-11-8
Structure of 81-11-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 81-11-8 ]

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Product Details of [ 81-11-8 ]

CAS No. :81-11-8 MDL No. :MFCD00024946
Formula : C14H14N2O6S2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :REJHVSOVQBJEBF-OWOJBTEDSA-N
M.W : 370.40 Pubchem ID :5284378
Synonyms :
Chemical Name :4,4-Diamino-2,2-stilbenedisulfonic acid

Calculated chemistry of [ 81-11-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 90.34
TPSA : 177.54 ?2

Pharmacokinetics

GI absorption : Low
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) : -9.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.37
Log Po/w (XLOGP3) : -1.7
Log Po/w (WLOGP) : 3.47
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : -0.67
Consensus Log Po/w : 0.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -1.17
Solubility : 25.0 mg/ml ; 0.0674 mol/l
Class : Very soluble
Log S (Ali) : -1.52
Solubility : 11.3 mg/ml ; 0.0305 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.93
Solubility : 0.432 mg/ml ; 0.00117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.97

Safety of [ 81-11-8 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 81-11-8 ]

* 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 [ 81-11-8 ]

[ 81-11-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 108-77-0 ]
  • [ 6274-22-2 ]
  • [ 81-11-8 ]
  • C36H28Cl2N12O8S2(2-)*2Na(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
400 G of ice-water and 120 G (0.65 mol) of cyanuric chloride dissolved in 753 g of methyl ethyl ketone are introduced into a 2.5 litre flat-flanged flask equipped with a condenser, stirrer and pH meter. Then, in the course of 65 min, 977 ML of a 12 % solution of 4,4'- diaminostilbene-2, 2'-disulfonic acid in soda water are slowly added dropwise at pH 4.5-5. 0 so that no excess of disulfonic acid is formed. When the addition is complete, stirring is carried out at an intemal temperature OF 5-10C for a further 10 min. Then, in the course of 15 min, 97.6 G (0.65 mol) OF 4-AMINO-N-METHYLBENZAMIDE ARE intro- duced at 10-20C and pH 7.0-7. 5 into the resulting yellow suspension. The yellow suspension is then heated to 72C in the course of one hour and stirred at that temperature for a further 2 h. After the solvent has been distilled off, a further 200 mi of water are added and the mixture is stirred for a further 1.5 h at 85C. After cooling to 75C, the crude product is filtered through a suction filter, washed with 2.5 % NACI solution and dried in vacuo at 80C. Yield : 306.1 G Appearance: yellow crystals
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