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[ CAS No. 1190322-18-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1190322-18-9
Chemical Structure| 1190322-18-9
Chemical Structure| 1190322-18-9
Structure of 1190322-18-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1190322-18-9 ]

CAS No. :1190322-18-9 MDL No. :MFCD12962862
Formula : C7H6BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :SMKKFZYQAFGAIC-UHFFFAOYSA-N
M.W : 212.05 Pubchem ID :53413015
Synonyms :

Calculated chemistry of [ 1190322-18-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.2
TPSA : 54.7 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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.332 mg/ml ; 0.00156 mol/l
Class : Soluble
Log S (Ali) : -2.42
Solubility : 0.802 mg/ml ; 0.00378 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.0823 mg/ml ; 0.000388 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 1190322-18-9 ]

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 [ 1190322-18-9 ]

* 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 [ 1190322-18-9 ]

[ 1190322-18-9 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 183208-35-7 ]
  • [ 1190322-18-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 3-chloro-benzenecarboperoxoic acid / diethyl ether / 5 h / 0 - 20 °C / Inert atmosphere 2.1: dimethyl sulfate / acetonitrile / 8 h / 80 °C / Inert atmosphere 2.2: 48 h / 20 °C / Inert atmosphere
  • 2
  • [ 1092580-91-0 ]
  • [ 1190322-18-9 ]
YieldReaction ConditionsOperation in experiment
570 mg Stage #1: 5-bromo-7-oxido-1H-pyrrolo[2,3-b]pyridin-7-ium With dimethyl sulfate In acetonitrile at 80℃; for 8h; Inert atmosphere; Stage #2: With ammonia In methanol; acetonitrile at 20℃; for 48h; Inert atmosphere; 9.2 Step 2: Preparation of 5-bromo-1H-pyrrolo[2,3-b]pyridine-6-amine (70) Step 2: Preparation of 5-bromo-1H-pyrrolo[2,3-b]pyridine-6-amine (70) (0898) A suspension solution of the intermediate 69 in anhydrous ACN (10 mL) was added with dimethylsulfate (0.5 mL, 5.25 mmol). The reaction mixture was stirred at 80° C. for 8 hours and cooled to 0° C. The resulting reaction mixture was added with an ammonia solution (10 mL, 7N in MeOH), stirred at 60° C. for 2 days under nitrogen conditions, and the solvent was removed therefrom under reduced pressure. The residue was dissolved in ethyl acetate, and then washed with a saturated Na2CO3 solution and brine. The organic layer was evaporated and purified by silica gel column chromatography to give the intermediate 70 (570 mg, 54%). (0899) [M+H]+ 212 and 214.
  • 3
  • [ 1190322-18-9 ]
  • [ 2020079-67-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium methylate / methanol / 6 h / 120 °C / Inert atmosphere 2: hydrogenchloride / methanol / 16 h / Inert atmosphere
  • 4
  • [ 1190322-18-9 ]
  • [ 2020079-68-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: sodium methylate / methanol / 6 h / 120 °C / Inert atmosphere 2: hydrogenchloride / methanol / 16 h / Inert atmosphere 3: triethylamine / N,N-dimethyl-formamide / 12 h / 0 - 20 °C / Inert atmosphere
  • 5
  • [ 1190322-18-9 ]
  • [ 2020079-14-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: sodium methylate / methanol / 6 h / 120 °C / Inert atmosphere 2: hydrogenchloride / methanol / 16 h / Inert atmosphere 3: triethylamine / N,N-dimethyl-formamide / 12 h / 0 - 20 °C / Inert atmosphere 4: caesium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,2-dimethoxyethane; water / 3 h / 100 °C / Inert atmosphere
  • 6
  • [ 1190322-18-9 ]
  • [ 79099-07-3 ]
  • [ 2020079-65-4 ]
YieldReaction ConditionsOperation in experiment
88% With sodium methylate In methanol at 120℃; for 6h; Inert atmosphere; 9.3 Step 3: Preparation of tert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydropyridine-1(2H)-carboxylate (71) Step 3: Preparation of tert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydropyridine-1(2H)-carboxylate (71) (0900) A solution of the intermediate 70 (400 mg, 1.89 mmol) and 1-Boc-4-piperidone (752 mg, 3.77 mmol, 2.0 eq) in MeOH (2.4 mL) was added with NaOMe (2.4 mL, 25% MeOH solution). Then, the mixture was heated to 120° C. and stirred for 6 hours at the above temperature. Subsequently, the resulting mixture was added to ice water (50 mL), extracted with EtOAc (2×100 mL), washed with a saturated NaCl solution (50 mL), dried over anhydrous MgSO4 and concentrated to give the crude product, which was then crystallized from N-hexane/EtOAc (v/v=10:1) (50 mL) to give the crude intermediate 71 (651 mg, 1.66 mmol, 88%) as a yellow solid. (0901) [M+H]+ 393 and 395.
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