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[ CAS No. 40155-34-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 40155-34-8
Chemical Structure| 40155-34-8
Chemical Structure| 40155-34-8
Structure of 40155-34-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 40155-34-8 ]

CAS No. :40155-34-8 MDL No. :MFCD14155890
Formula : C6H5BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LYNSTNYSMCKCSS-UHFFFAOYSA-N
M.W : 217.02 Pubchem ID :52988070
Synonyms :

Calculated chemistry of [ 40155-34-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.01
TPSA : 52.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 0.53
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : -0.09
Log Po/w (SILICOS-IT) : 1.41
Consensus Log Po/w : 0.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.79
Solubility : 3.51 mg/ml ; 0.0162 mol/l
Class : Very soluble
Log S (Ali) : -1.19
Solubility : 13.9 mg/ml ; 0.0638 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.56 mg/ml ; 0.00258 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 40155-34-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 40155-34-8 ]

* 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 [ 40155-34-8 ]

[ 40155-34-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 79762-54-2 ]
  • [ 40155-34-8 ]
  • methyl 6-(6-bromo-1 H-indazol-1-yl)pyrazine-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
36% With potassium phosphate; trans-N,N'-dimethylcyclohexane-1,2-diamine; copper(I) bromide; In toluene; at 110℃; for 16h; The preparation of methyl 6-(6-bromo-lH-indazol-l-yl)pyrazine-2-carboxylate was similar to that of (6-(4-bromo-6-((4-methoxybenzyl)oxy)- lH-indazol- l-yl)pyridin-2-yl)methanol (Example 352, Step 4) to give 1.1 g as a yellow solid, Y: 36%. ESI-MS (M+H)+: 333.0. 1H NMR (400 MHz, CDC13) delta: 9.61 (s, 1H), 9.21 (s, 1H), 9.17 (s, 1H), 8.28 (s, 1H), 7.71 (d, J = 8.4 Hz, 1H), 7.52 (dd, J = 8.4, 1.2 Hz, 1H), 4.15 (s, 3H).
36% With potassium phosphate; copper(l) iodide; cis-N,N'-dimethyl-1,2-diaminocyclohexane; In toluene; at 110℃; for 16h; A mixture of <strong>[79762-54-2]6-bromo-1H-indazole</strong> (79762-54-2) (3.2 g, 16.3 mmol, 1.0 eq), (6-bromopyridin-2-yl)methanol (33674-96-3) (3.66 g, 19.6 mmol, 1.2 eq), CuT (620 mg, 3.26 mmol,0.2 eq), K3P04 (6.9 g, 32.6 mmol, 2.0 eq) and N,N?-Dimethyl-cyclohexane-1,2-diamine (61798-24-1) (930 mg, 6.52 mmol, 0.4 eq) in 1,4-dioxane (50 mL) was stirred at 110C for 16 h. After concentration, the residue was purified by silica gel chromatography using PE/EA (3/1) as eluent to give (6-(6-bromo-1H-indazol-1-yl)pyridin-2-yl)methanol;_The preparation of methyl 6-(6-bromo- 1 H-indazol- 1 -yl)pyrazine-2-carboxylate was similar to that of (6-(6-bromo-1H-indazol-1-yl)pyridin-2-yl)methanol (Example 1, Step 7) togive 1.1 g as a yellow solid, Y: 36%. ESI-MS (M+H): 333.0. ?H NMR (400 MHz, CDC13) (5:9.61 (s, 1H), 9.21 (s, 1H), 9.17 (s, 1H), 8.28 (s, 1H), 7.71 (d, J= 8.4 Hz, 1H), 7.52 (dd, J= 8.4,1.2 Hz, 1H), 4.15 (s, 3H).
  • 2
  • [ 1361110-63-5 ]
  • [ 40155-34-8 ]
  • 6-(3-chloro-4-morpholinophenyl)pyrazine-2-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
29% With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate; In 1,4-dioxane; water; for 3.0h;Reflux; A mixture of <strong>[1361110-63-5]4-(2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)morpholine</strong> (CAS Number; 1361110-63-5; 3.73 g, 11.5 mmol), methyl 6-bromopyrazine-2-carboxylate (2.5 g, 11.5 mmol) bis(triphenylphosphine)palladium(II)dichloride (0.4 g, 0.575 mmol), potassium carbonate (4.78 g, 34.6 mmol) in water (20 mL) and 1,4-dioxane (60 mL) was heated at reflux for 3 h. The solvent was removed by evaporation to give a brown precipitate. To this was added 2M sodium hydroxide (100 mL) and the mixture was stirred at rt for 10 min then then washed with DCM. The aqueous phase was acidified to pH 5 with precipitation then was extracted with DCM. The organic phase was dried and evaporated to give 6-(3-chloro-4-morpholino-phenyl)pyrazine-2-carboxylic acid (1.07 g, 29%) as a brown solid. m/z ES+ [M+H]+ 320; 1H NMR (400 MHz, DMSO-d6) d 13.84 (s, 1H), 9.46 (s, 1H), 9.10 (s, 1H), 8.46- 8.03 (m, 2H), 7.31 (d, J = 8.5 Hz, 1H), 3.91- 3.61 (m, 4H), 3.25- 2.96 (m, 4H), 2.96- 2.73 (m, 1H), 1.07 (s, 2H)
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