Home Cart 0 Sign in  

[ CAS No. 100953-84-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 100953-84-2
Chemical Structure| 100953-84-2
Structure of 100953-84-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 100953-84-2 ]

Related Doc. of [ 100953-84-2 ]

Alternatived Products of [ 100953-84-2 ]

Product Details of [ 100953-84-2 ]

CAS No. :100953-84-2 MDL No. :MFCD00278316
Formula : C15H10N4O Boiling Point : -
Linear Structure Formula :- InChI Key :XUOGYSFAFGNJST-UHFFFAOYSA-N
M.W : 262.27 Pubchem ID :2741084
Synonyms :

Calculated chemistry of [ 100953-84-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 74.59
TPSA : 88.71 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 1.92
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.366 mg/ml ; 0.00139 mol/l
Class : Soluble
Log S (Ali) : -3.41
Solubility : 0.103 mg/ml ; 0.000392 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.14
Solubility : 0.00189 mg/ml ; 0.00000721 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.93

Safety of [ 100953-84-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 100953-84-2 ]

* 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 [ 100953-84-2 ]

[ 100953-84-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 497-19-8 ]
  • [ 873-74-5 ]
  • [ 100953-84-2 ]
YieldReaction ConditionsOperation in experiment
89% With sulfur(VI) fluoride In dimethyl sulfoxide at 25 - 30℃; 18 Synthesis of 1,2-bis(4-cyanophenyl)urea Dissolve 4-cyanoaniline (1.0 mmol), anhydrous sodium carbonate (2.0 mmol) and 12-crown-2 (0.2 mmol) in 2.0 mL of dimethyl sulfoxide in a reaction flask with a spout to obtain a mixed Then, SO2F2gas (2.026.0 mmol) was introduced into the mixed system, and thereaction was closed until the reaction was completed (TLC monitoring), and a solid-liquid mixture was obtained after the reaction was completed.The solid-liquid mixture was poured into 20 mL of water, the solid was precipitated, and the filter cake was filtered under reduced pressure. 89%.
Recommend Products
Same Skeleton Products
Historical Records