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[ CAS No. 82-76-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 82-76-8
Chemical Structure| 82-76-8
Structure of 82-76-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 82-76-8 ]

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Product Details of [ 82-76-8 ]

CAS No. :82-76-8 MDL No. :MFCD00003998
Formula : C16H13NO3S Boiling Point : -
Linear Structure Formula :- InChI Key :FWEOQOXTVHGIFQ-UHFFFAOYSA-N
M.W : 299.34 Pubchem ID :1369
Synonyms :

Calculated chemistry of [ 82-76-8 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 83.35
TPSA : 74.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : 3.46
Log Po/w (WLOGP) : 4.91
Log Po/w (MLOGP) : 3.27
Log Po/w (SILICOS-IT) : 2.05
Consensus Log Po/w : 3.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.24
Solubility : 0.0172 mg/ml ; 0.0000573 mol/l
Class : Moderately soluble
Log S (Ali) : -4.71
Solubility : 0.00581 mg/ml ; 0.0000194 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.98
Solubility : 0.000313 mg/ml ; 0.00000104 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.95

Safety of [ 82-76-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 82-76-8 ]

* 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 [ 82-76-8 ]

[ 82-76-8 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 82-76-8 ]
  • [ 79392-39-5 ]
  • 2
  • [ 82-76-8 ]
  • [ 123-30-8 ]
  • [ 82-31-5 ]
Reference: [1]Patent: DE162156,
  • 3
  • [ 142-04-1 ]
  • [ 62-53-3 ]
  • [ 82-75-7 ]
  • [ 82-76-8 ]
  • 4
  • [ 62-53-3 ]
  • [ 82-75-7 ]
  • [ 82-76-8 ]
YieldReaction ConditionsOperation in experiment
94% With sulfuric acid; at 120 - 155℃;Industrial scale; So the metering groove 237 kg aniline by adding the pot, to start stirrer 441 kg concentration of greater than 98% of concentrated sulfuric acid, in the case of the vicious circle, by adding 300 kg of 1-naphthylamine-8-sulfonic acid to continue heating, dehydrating atmosphere.When the affect reach 120-130 C time, dehydration-end, to the volume of the material in the measurement, if it is lower than the normal volume, the aniline is added.Continued heating to 155 ±2 C, then maintaining 10-12 hours, sampling analysis, 1-naphthylamine-8-sulfonic acid content ? 0.6% to be qualified, the qualified to the vacuum distillation pot, otherwise prolonged holding time.Follow-up steps of the embodiment with the specific embodiment 1 the same.The embodiment of the preparation obtained N-phenyl-1-naphthylamine-8-sulfonic acid, its yield is 94%, the purity is 98%.
  • 5
  • [ 82-76-8 ]
  • [ 69-09-0 ]
  • [ 71643-78-2 ]
  • 6
  • [ 82-76-8 ]
  • [ 74043-83-7 ]
  • [ 74043-84-8 ]
  • 7
  • [ 82-76-8 ]
  • [ 77131-77-2 ]
  • [ 81667-88-1 ]
  • 8
  • [ 82-76-8 ]
  • [ 77131-79-4 ]
  • [ 81737-97-5 ]
  • 10
  • [ 82-76-8 ]
  • [ 7585-39-9 ]
  • [ 123789-11-7 ]
  • 11
  • [ 62-53-3 ]
  • acidic sodium-salt of/the/ naphthylamine-(1)-disulfonic acid-(4.8) [ No CAS ]
  • [ 82-76-8 ]
  • 13
  • [ 62-53-3 ]
  • acidic sodium salt of/the/ naphthylamine-(1)-disulfonic acid-(4.8) [ No CAS ]
  • [ 82-76-8 ]
Reference: [1]Patent: DE158923,
  • 14
  • [ 82-76-8 ]
  • [ 51166-71-3 ]
  • C56H98O35*C16H13NO3S [ No CAS ]
  • 15
  • [ 82-76-8 ]
  • [ 51166-71-3 ]
  • 2C56H98O35*C16H13NO3S [ No CAS ]
  • 16
  • [ 82-76-8 ]
  • chemokine Cxcl3 [ No CAS ]
  • 8-anilinonaphthalene-1-sulfonic acid complex with chemokine CXCL3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In aq. phosphate buffer; at 25℃;pH 6.0; Fluorescence life time measurements were carried out using thetime correlated single photon counting spectrometer provided byHoriba Jobin Yvon (Fluorocube fluoresence life time system with NanoLED) for the samples ANS alone, ANS:CXCL2 and ANS:CXCL3 as describedelsewhere [25]. To monitor the life time analysis, CXCL2 andCXCL3 samples of 50 muM in 20mM Tris (pH 7), 50mM NaCl buffer anda fixed concentration of 1:5 (protein: ANS) were used to record thelifetime data.
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