Home Cart 0 Sign in  
X

[ CAS No. 1000576-51-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1000576-51-1
Chemical Structure| 1000576-51-1
Chemical Structure| 1000576-51-1
Structure of 1000576-51-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1000576-51-1 ]

Related Doc. of [ 1000576-51-1 ]

Alternatived Products of [ 1000576-51-1 ]

Product Details of [ 1000576-51-1 ]

CAS No. :1000576-51-1 MDL No. :MFCD09878564
Formula : C11H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YBZVEPCMUWGFNW-UHFFFAOYSA-N
M.W : 200.19 Pubchem ID :37819073
Synonyms :

Calculated chemistry of [ 1000576-51-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.29
TPSA : 65.88 Ų

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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 1.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.772 mg/ml ; 0.00386 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.485 mg/ml ; 0.00242 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.45
Solubility : 0.0709 mg/ml ; 0.000354 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 1000576-51-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1000576-51-1 ]

* 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 [ 1000576-51-1 ]

[ 1000576-51-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 50820-65-0 ]
  • [ 140-29-4 ]
  • [ 1000576-51-1 ]
YieldReaction ConditionsOperation in experiment
82% With copper(l) iodide; In N,N-dimethyl-formamide; at 100℃; for 34h; General procedure: A mixture of CuI (0.6 mmol), indoles (0.5 mmol) and benzyl cyanide (0.6 mmol) in DMF (3.0 mL) was stirred under air at 100 C for 34 h and then cooled to room temperature. After the reaction mixture was quenched with 10 mL of water, it was extracted with DCM (3×10 mL). The combined organic layers were washed with the saturated aqueous solution of sodium chloride and dried over MgSO4. The solution was concentrated under reduced pressure and purified by column chromatography to afford 3-cyanoindoles.
Recommend Products
Same Skeleton Products
Historical Records