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[ CAS No. 6358-69-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6358-69-6
Chemical Structure| 6358-69-6
Structure of 6358-69-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6358-69-6 ]

CAS No. :6358-69-6 MDL No. :MFCD00037575
Formula : C16H7Na3O10S3 Boiling Point : -
Linear Structure Formula :- InChI Key :KXXXUIKPSVVSAW-UHFFFAOYSA-K
M.W : 524.39 Pubchem ID :61388
Synonyms :
HPTS;Solvent Green 7;NSC 97285;Pyranine concentrated;Japan Green No. 204;Green No. 204;Green 204;D & C Green no. 8;8-Hydroxypyrene-1,3,6-trisulfonic Acid (sodium salt)

Calculated chemistry of [ 6358-69-6 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 10.0
Num. H-bond donors : 1.0
Molar Refractivity : 96.19
TPSA : 216.97 Ų

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) : -8.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : -41.03
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 4.24
Log Po/w (MLOGP) : 1.66
Log Po/w (SILICOS-IT) : -0.7
Consensus Log Po/w : -6.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.84
Solubility : 0.0753 mg/ml ; 0.000144 mol/l
Class : Soluble
Log S (Ali) : -5.06
Solubility : 0.00454 mg/ml ; 0.00000866 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.93
Solubility : 0.0622 mg/ml ; 0.000119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.0

Safety of [ 6358-69-6 ]

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 [ 6358-69-6 ]

* 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.

  • Upstream synthesis route of [ 6358-69-6 ]
  • Downstream synthetic route of [ 6358-69-6 ]

[ 6358-69-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 59572-10-0 ]
  • [ 6358-69-6 ]
YieldReaction ConditionsOperation in experiment
245 g With sodium hydroxide In water for 5 h; In 2000 ml three-necked flask into 1200 grams of concentrated sulfuric acid, stirring into the 120 grams of flowers, a little warming to promoteAfter all the dissolved, slowly warming to 90 ° C for 1 hour, three bottles with a water bath to cool below 40 ° C, drop the liquid sulfur black 480 grams, 3 hours drop finished. And then to maintain the temperature of about 100 ° C reaction for 5 hours, down to room temperature, the three bottles of material into the 720 grams of ice water, into a sticky material, filter dry filter cake, get pyrene tetrasulfonic acid tetrasodium salt. And then the pyrene tetrasulfonic acid tetrasodium salt dissolved in 1000 ml of water into the 2000 ml three-necked flask, stirring with a plate of sodium hydroxide to neutral, then add 300 grams of flaky sodium hydroxide, slowly warming To micro-boiling state for 5 hours. After cooling, the first with hydrochloric acid and PH value of 7 or so, then add 100 grams of sodium chloride stirring dissolved, slowly precipitated light yellow solid, filtered and dried to get 8-hydroxy-1,3, 6-pyrene three Sodium sulfonate salt about 245 grams.
Reference: [1] Patent: CN105272886, 2016, A, . Location in patent: Paragraph 0013; 0026; 0027
  • 2
  • [ 93253-93-1 ]
  • [ 6358-69-6 ]
Reference: [1] Journal of the American Chemical Society, 1984, vol. 106, # 26, p. 8086 - 8093
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