Home Cart 0 Sign in  

[ CAS No. 372196-67-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 372196-67-3
Chemical Structure| 372196-67-3
Structure of 372196-67-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 372196-67-3 ]

Related Doc. of [ 372196-67-3 ]

Alternatived Products of [ 372196-67-3 ]

Product Details of [ 372196-67-3 ]

CAS No. :372196-67-3 MDL No. :MFCD12407411
Formula : C16H14BrN5O4S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 452.28 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 372196-67-3 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.12
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 105.65
TPSA : 121.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 3.76
Log Po/w (WLOGP) : 4.05
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : -0.21
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.09
Solubility : 0.00364 mg/ml ; 0.00000805 mol/l
Class : Moderately soluble
Log S (Ali) : -6.0
Solubility : 0.000453 mg/ml ; 0.000001 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.84
Solubility : 0.00658 mg/ml ; 0.0000146 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.23

Safety of [ 372196-67-3 ]

Signal Word:Warning Class:
Precautionary Statements:P301+P312-P302+P352 UN#:
Hazard Statements:H315-H319-H335-H302+H312+H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 372196-67-3 ]

* 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 [ 372196-67-3 ]

[ 372196-67-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 30384-96-4 ]
  • [ 121-02-8 ]
  • [ 60-34-4 ]
  • [ 372196-67-3 ]
  • 2
  • [ 372196-67-3 ]
  • [ 1692-25-7 ]
  • [ 1304016-34-9 ]
YieldReaction ConditionsOperation in experiment
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate at 100℃; for 6h; 7 Example 7 General procedure: To a solution of starting material (23 mg, 0.05 mmol) were added arylboronic acid (0.12 mmol), K2CO3 (27 mg, 0.2 mmol), and PdCl2(dppf)•CH2Cl2 (3mg, 0.004 mmol). The resulting mixture was stirred at 100 c for 6 h and then cooled to rt. After removal of the solvent, the residue was purified by flash column chromatography (MeOH: CH2Cl2, 1:20) to give products.1H NMR (CDCl3, 400 MHz) δ 9.88 (s, 1H), 8.72-8.85 (m, 2H), 8.71 (d, 1H, J =2.4 Hz), 8.19 (dd, 1H, J =2.4, 8.4 Hz), 8.00 (s, 1H), 7.94 (s, 1H), 7.79 (d, 1H, J =9.6 Hz), 7.68 (dd, 1H, J =1.2, 9.6 Hz), 7.62-7.66 (m, 2H), 7.43 (d, 1H, J =8.0 Hz), 3.46 (s, 3H), 2.72 (s, 3H).
Same Skeleton Products
Historical Records