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[ CAS No. 82957-06-0 ] {[proInfo.proName]}

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Chemical Structure| 82957-06-0
Chemical Structure| 82957-06-0
Structure of 82957-06-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 82957-06-0 ]

CAS No. :82957-06-0 MDL No. :MFCD00143493
Formula : C12H14N2O4S Boiling Point : -
Linear Structure Formula :- InChI Key :NLLGCELWCUFUFD-UHFFFAOYSA-N
M.W : 282.32 Pubchem ID :135742414
Synonyms :

Calculated chemistry of [ 82957-06-0 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.08
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 4.0
Molar Refractivity : 74.69
TPSA : 132.85 Ų

Pharmacokinetics

GI absorption : High
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) : -7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.78
Log Po/w (XLOGP3) : 0.33
Log Po/w (WLOGP) : 2.41
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.12
Solubility : 2.13 mg/ml ; 0.00756 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.585 mg/ml ; 0.00207 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.165 mg/ml ; 0.000585 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.66

Safety of [ 82957-06-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 82957-06-0 ]

* 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 [ 82957-06-0 ]
  • Downstream synthetic route of [ 82957-06-0 ]

[ 82957-06-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 52927-22-7 ]
  • [ 75-36-5 ]
  • [ 82957-06-0 ]
YieldReaction ConditionsOperation in experiment
53%
Stage #1: at 0 - 50℃; for 10 h;
Stage #2: With methanesulfonic acid In methanol; tert-butyl methyl ether
Take 800 ml of absolute ethanol in three bottles,The mixture was cooled to 0-5 ° C with stirring and 430 ml of acetyl chloride was added dropwise.Dropping completed, at 0 ~ 5 for a period of time, put 6-cyano-2-naphthol 85 g, 10 ° C for 10 hours, methyl tert-butyl ether was added and stirred for 1 hour to filter,The filter cake was washed with methyl tert-butyl ether, dried and mixed directly with ethanol, heated to 50 ,Dry ammonia was bubbled for 3 hours and evaporated to dryness under reduced pressure to give a yellow solid.The mixture was stirred with saturated sodium bicarbonate solution for a period of time, filtered, washed with water until neutral.Wet products suspended in methanol, dropping a certain amount of methanesulfonic acid solution,Methyl tert-butyl ether was added to precipitate a solid, which was filtered, washed with methyl tert-butyl ether,Recrystallization from ethanol gave 75 g of a yellow solid,The temperature of 227 ° C ~ 230 ° C,Yield 53percent.
Reference: [1] Patent: CN103896809, 2017, B, . Location in patent: Paragraph 0010; 0011; 0012; 0013
  • 2
  • [ 52927-22-7 ]
  • [ 82957-06-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1985, vol. 33, # 4, p. 1458 - 1471
  • 3
  • [ 765871-54-3 ]
  • [ 82957-06-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1985, vol. 33, # 4, p. 1458 - 1471
  • 4
  • [ 75-75-2 ]
  • [ 58200-88-7 ]
  • [ 82957-06-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1985, vol. 33, # 4, p. 1458 - 1471
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