Home Cart 0 Sign in  
X

[ CAS No. 1211536-93-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1211536-93-4
Chemical Structure| 1211536-93-4
Chemical Structure| 1211536-93-4
Structure of 1211536-93-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1211536-93-4 ]

Related Doc. of [ 1211536-93-4 ]

Alternatived Products of [ 1211536-93-4 ]

Product Details of [ 1211536-93-4 ]

CAS No. :1211536-93-4 MDL No. :MFCD17012952
Formula : C6H3BrClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :IYPTWTNEWAVBBM-UHFFFAOYSA-N
M.W : 232.47 Pubchem ID :54758852
Synonyms :

Calculated chemistry of [ 1211536-93-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.6
TPSA : 41.57 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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 2.4
Log Po/w (WLOGP) : 2.37
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 2.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.4
Solubility : 0.0928 mg/ml ; 0.000399 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.283 mg/ml ; 0.00122 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.01
Solubility : 0.0225 mg/ml ; 0.0000968 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 1211536-93-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1211536-93-4 ]

* 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 [ 1211536-93-4 ]

[ 1211536-93-4 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 1211536-93-4 ]
  • [ 1798842-46-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / 1,4-dioxane; water / 4 h / 110 °C / Inert atmosphere 2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / 1,4-dioxane; water / 3 h / 110 °C / Inert atmosphere
  • 2
  • [ 1211536-93-4 ]
  • [ 1798840-68-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / 1,4-dioxane; water / 4 h / 110 °C / Inert atmosphere 2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / 1,4-dioxane; water / 3 h / 110 °C / Inert atmosphere 3: trifluoroacetic acid / dichloromethane / 2 h / 20 °C 4: triethylamine / tetrahydrofuran / 2 h / 20 °C
  • 3
  • [ 1211536-93-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / 1,4-dioxane; water / 4 h / 110 °C / Inert atmosphere 2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / 1,4-dioxane; water / 3 h / 110 °C / Inert atmosphere 3: trifluoroacetic acid / dichloromethane / 2 h / 20 °C
  • 4
  • [ 1211536-93-4 ]
  • [ 1798840-87-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 2 h / 100 °C / Inert atmosphere 2: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 3 h / 110 °C / Inert atmosphere
  • 5
  • [ 1211536-93-4 ]
  • [ 286961-14-6 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
23% With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate In 1,4-dioxane; water at 110℃; for 4h; Inert atmosphere; The synthesis of tert-butyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-5,6- dihydropyridine-1(2H)-carboxylate To a solution of aryl bromide (233 mg, 1.0 mmol) in 1,4- dioxane (8 mL) and H2O (2 mL) was added tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan- 2-yl)-5,6-dihyropyridine-1(2H)-carboxylate (Eunkyung, K. et al Bioorganic & Medicinal Chemistry Letters 2008, 18, 4993-4996) (245 mg, 0.8 mmol), Pd(dppf)Cl2.DCM (41 mg, 0.05 mmol) and K2CO3(276 mg, 2.0 mmol) under N2. The mixture was stirred at 110 °C for 4 h, cooled to rt, diluted with H2O (80 mL) and extracted with EtOAc (60 mL x 3 . The organic layers separated, dried (Na2SO4) concentrated in vacuo to afford a residue which was purified by column chromatography (petroleum ether/EtOAc = 5:1 to 2:1) to give the title compound (77 mg, yield 23%) as yellow solid ESI-MS (M+H)+: 335.2.1H NMR (400 MHz, CDCl3) : 10.82 (br, 1H), 8.71 (s, 1H), 6.73 (s, 1H), 6.68-6.56 (m, 1H), 4.16-4.13 (m, 2H), 3.70-3.65 (m, 2H), 2.62-2.60 (m, 2H), 1.46 (s, 9H).
  • 6
  • 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine [ No CAS ]
  • [ 171364-80-0 ]
  • [ 1011717-00-2 ]
YieldReaction ConditionsOperation in experiment
48% With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; caesium carbonate In 1,4-dioxane; water at 90℃; for 16h; Inert atmosphere; The synthesis of methyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate To a solution of aryl bromide (233 mg, 1.0 mmol) in 1,4- dioxane (8 mL) and H2O (2 mL) was added tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan- 2-yl)-5,6-dihyropyridine-1(2H)-carboxylate (Eunkyung, K. et al Bioorganic & Medicinal Chemistry Letters 2008, 18, 4993-4996) (245 mg, 0.8 mmol), Pd(dppf)Cl2.DCM (41 mg, 0.05 mmol) and K2CO3(276 mg, 2.0 mmol) under N2. The mixture was stirred at 110 °C for 4 h, cooled to rt, diluted with H2O (80 mL) and extracted with EtOAc (60 mL x 3 . The organic layers separated, dried (Na2SO4) concentrated in vacuo to afford a residue which was purified by column chromatography (petroleum ether/EtOAc = 5:1 to 2:1) to give the title compound (77 mg, yield 23%) as yellow solid ESI-MS (M+H)+: 335.2.1H NMR (400 MHz, CDCl3) : 10.82 (br, 1H), 8.71 (s, 1H), 6.73 (s, 1H), 6.68-6.56 (m, 1H), 4.16-4.13 (m, 2H), 3.70-3.65 (m, 2H), 2.62-2.60 (m, 2H), 1.46 (s, 9H).
  • 7
  • [ 1211536-93-4 ]
  • [ 761446-44-0 ]
  • [ 1798842-57-5 ]
YieldReaction ConditionsOperation in experiment
35% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate In 1,4-dioxane; water at 100℃; for 2h; Inert atmosphere; The synthesis of 4-chloro-6-(1-methyl-1H-pyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine To a solution of aryl bromide (233 mg, 1.0 mmol) in 1,4- dioxane (8 mL) and H2O (2 mL) was added tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan- 2-yl)-5,6-dihyropyridine-1(2H)-carboxylate (Eunkyung, K. et al Bioorganic & Medicinal Chemistry Letters 2008, 18, 4993-4996) (245 mg, 0.8 mmol), Pd(dppf)Cl2.DCM (41 mg, 0.05 mmol) and K2CO3(276 mg, 2.0 mmol) under N2. The mixture was stirred at 110 °C for 4 h, cooled to rt, diluted with H2O (80 mL) and extracted with EtOAc (60 mL x 3 . The organic layers separated, dried (Na2SO4) concentrated in vacuo to afford a residue which was purified by column chromatography (petroleum ether/EtOAc = 5:1 to 2:1) to give the title compound (77 mg, yield 23%) as yellow solid ESI-MS (M+H)+: 335.2.1H NMR (400 MHz, CDCl3) : 10.82 (br, 1H), 8.71 (s, 1H), 6.73 (s, 1H), 6.68-6.56 (m, 1H), 4.16-4.13 (m, 2H), 3.70-3.65 (m, 2H), 2.62-2.60 (m, 2H), 1.46 (s, 9H).
  • 8
  • [ 1046832-21-6 ]
  • 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine [ No CAS ]
  • 4-chloro-6-(1,3-dimethyl-1H-pyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
17% With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate; In 1,4-dioxane; water;Heating; Inert atmosphere; To a solution of tert-butyl 4-(4-chloro-5H-pyrrolo[3,2- d]pyrimidin-6-yl)-5,6-dihydropyridine-1(2H)-carboxylate (67 mg, 0.2 mmol) in 1,4-dioxane (4 mL) and H2O (1 mL), was added 2-(tert-butyl)-N-(2-methyl-4-(4,4,5,5-tetramethyl-1,3,2- dioxaborolan-2-yl)benzyl)thiazole-5-carboxamide (83 mg, 0.2 mmol), Pd(dppf)Cl2.DCM (17 mg, 0.02 mmol) and K2CO3(55 mg, 0.4 mmol) under an atmosphere of N2. The mixture was stirred at 110 C for 3 h, cooled to rt, diluted with H2O (20 mL) and extracted with EtOAc (60 mL x 2 . The organic layers were collected, concentrated in vacuo to afford a residue which was purified by column chromatography (petroleum ether/EtOAc = 1:1 to 1:2) to give the title compound (70 mg, yield: 60%) as yellow solid ESI-MS (M+H)+: 587.1.1H NMR (400 MHz, CD3OD) : 8.60 (br, 1H), 8.12 (s, 1H), 7.60-7.58 (m, 2H), 7.32-7.30 (m, 1H), 6.49 (s, 1H), 6.43-6.40 (m, 1H), 4.45 (s, 2H), 3.99-3.96 (m, 2H), 3.50-3.48 (m, 2H), 2.44-2.40 (m, 2H), 2.29 (s, 3H), 1.35 (s, 9H), 1.30 (s, 9H).
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1211536-93-4 ]

Bromides

Chemical Structure| 1032650-41-1

[ 1032650-41-1 ]

7-Bromo-4-chloro-5H-pyrrolo[3,2-d]pyrimidine

Similarity: 0.74

Chemical Structure| 1000341-51-4

[ 1000341-51-4 ]

5-Bromo-1H-pyrrolo[3,2-b]pyridine

Similarity: 0.55

Chemical Structure| 1044733-65-4

[ 1044733-65-4 ]

3-(6-Bromopyridin-2-yl)-6-chloroimidazo[1,2-a]pyridine

Similarity: 0.55

Chemical Structure| 1190310-75-8

[ 1190310-75-8 ]

3-Bromo-5-chloro-1H-pyrrolo[3,2-b]pyridine

Similarity: 0.54

Chemical Structure| 1190318-63-8

[ 1190318-63-8 ]

7-Bromo-4-azaindole

Similarity: 0.51

Chlorides

Chemical Structure| 63200-54-4

[ 63200-54-4 ]

2,4-Dichloro-5H-pyrrolo[3,2-d]pyrimidine

Similarity: 0.77

Chemical Structure| 129872-81-7

[ 129872-81-7 ]

2,4-Dichloro-5-methyl-5H-pyrrolo[3,2-d]pyrimidine

Similarity: 0.77

Chemical Structure| 1032650-41-1

[ 1032650-41-1 ]

7-Bromo-4-chloro-5H-pyrrolo[3,2-d]pyrimidine

Similarity: 0.74

Chemical Structure| 1923177-10-9

[ 1923177-10-9 ]

2,4,7-Trichloro-5H-pyrrolo[3,2-d]pyrimidine

Similarity: 0.68

Chemical Structure| 13162-27-1

[ 13162-27-1 ]

2,4-Dichloro-6-methylpyrimidin-5-amine

Similarity: 0.65

Related Parent Nucleus of
[ 1211536-93-4 ]

Other Aromatic Heterocycles

Chemical Structure| 63200-54-4

[ 63200-54-4 ]

2,4-Dichloro-5H-pyrrolo[3,2-d]pyrimidine

Similarity: 0.77

Chemical Structure| 129872-81-7

[ 129872-81-7 ]

2,4-Dichloro-5-methyl-5H-pyrrolo[3,2-d]pyrimidine

Similarity: 0.77

Chemical Structure| 1032650-41-1

[ 1032650-41-1 ]

7-Bromo-4-chloro-5H-pyrrolo[3,2-d]pyrimidine

Similarity: 0.74

Chemical Structure| 1923177-10-9

[ 1923177-10-9 ]

2,4,7-Trichloro-5H-pyrrolo[3,2-d]pyrimidine

Similarity: 0.68

Chemical Structure| 923282-39-7

[ 923282-39-7 ]

7-Chloro-1-methyl-1H-pyrazolo[4,3-d]pyrimidine

Similarity: 0.65