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[ CAS No. 253-82-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 253-82-7
Chemical Structure| 253-82-7
Structure of 253-82-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 253-82-7 ]

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Product Details of [ 253-82-7 ]

CAS No. :253-82-7 MDL No. :MFCD00006712
Formula : C8H6N2 Boiling Point : -
Linear Structure Formula :- InChI Key :JWVCLYRUEFBMGU-UHFFFAOYSA-N
M.W : 130.15 Pubchem ID :9210
Synonyms :

Calculated chemistry of [ 253-82-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.54
TPSA : 25.78 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 1.01
Log Po/w (SILICOS-IT) : 2.05
Consensus Log Po/w : 1.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.25 mg/ml ; 0.00962 mol/l
Class : Soluble
Log S (Ali) : -1.13
Solubility : 9.64 mg/ml ; 0.0741 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.0667 mg/ml ; 0.000513 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 253-82-7 ]

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 [ 253-82-7 ]

* 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 [ 253-82-7 ]

[ 253-82-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 253-82-7 ]
  • [ 77287-34-4 ]
  • [ 700-46-9 ]
  • 2
  • [ 253-82-7 ]
  • [ 700-46-9 ]
  • 3
  • [ 253-82-7 ]
  • [ 161609-84-3 ]
  • [ 1609735-05-8 ]
YieldReaction ConditionsOperation in experiment
84% General procedure: To a solution of the nitrile / sulfone (1.2 mmol) in THF (5 ml) at -78 oC (under an N2atmosphere) was added LiHMDS (1.2 mL of 1 M in THF, 1.2 mmol) dropwise and thereaction mixture was stirred at this temperature for 5 minutes. The heterocycle (1 mmol,1 eq.) was added at while the reaction mixture was at -78oC, the cooling bath wasremoved and the reaction mixture was stirred until the reaction was judged complete byLCMS analysis (generally 1 h). Solid KMnO4 (316 mg, 2 mmol, 2 eq.) and acetonitrile(1 ml) were added and the reaction mixture was stirred at room temperature until thereaction was judged complete by LCMS analysis (generally 4-6 h). The reaction mixturewas poured into saturated aqueous NaHCO3 and the layers separated. The aqueous layerwas then extracted with EtOAc (3x). All organics were combined, washed with water,brine, dried (Na2SO4) and evaporated to dryness. Purification by silica gel columnchromatography (12 g Isco silica cartridge) using hexanes and EtOAc gave the desiredproducts.
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