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[ CAS No. 93587-23-6 ] {[proInfo.proName]}

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Chemical Structure| 93587-23-6
Chemical Structure| 93587-23-6
Structure of 93587-23-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 93587-23-6 ]

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Product Details of [ 93587-23-6 ]

CAS No. :93587-23-6 MDL No. :MFCD09999206
Formula : C6H4BrN3O Boiling Point : -
Linear Structure Formula :- InChI Key :HNQUXIMIIVPBPC-UHFFFAOYSA-N
M.W : 214.02 Pubchem ID :135743711
Synonyms :

Calculated chemistry of [ 93587-23-6 ]      Expand+

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 : 2.0
Molar Refractivity : 44.41
TPSA : 61.54 ?2

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) : -7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : 0.52
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : 2.39
Consensus Log Po/w : 1.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.1
Solubility : 1.7 mg/ml ; 0.00794 mol/l
Class : Soluble
Log S (Ali) : -1.38
Solubility : 8.86 mg/ml ; 0.0414 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.106 mg/ml ; 0.000495 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 93587-23-6 ]

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 [ 93587-23-6 ]

* 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 [ 93587-23-6 ]

[ 93587-23-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 5655-01-6 ]
  • [ 93587-23-6 ]
YieldReaction ConditionsOperation in experiment
97% With N-Bromosuccinimide; In N,N-dimethyl-formamide; for 18.0h; Intermediate 97 (1.70 g, 12.6 mmol) and NBS (2.69 g, 15.1 mmol) were dissolved in DMF (100 mL) and stirred for 18 h. The reaction mixture was diluted with water (50 mL) and the resulting solid was collected by filtration, dried, suspended in MeOH and filtered. The filtrate was concentrated in vacuo to give the title compound as a beige solid (2.60 g,97%). LCMS (ES+): 213.9, 215.9 (M+H)+.
With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 20℃; for 18.0h; Example 49: l-(4-Chloro-5H-pyrrolo[3,2-rf]pyrimidin-7-yl)-2,2,2-trifluoro-l-[l-(4- fluorophenyl)-lH-indazol-5-yl]ethanol; A mixture of 3,5-dihydropyrrolo[3,2-T|pyrimidin-4-one (200 mg, 1.5 mmol, 1 equiv.) and N- bromosuccinimide (320 mg, 1.8 mmol, 1.2 equiv.) in 10 mL of DMF was stirred for 18 hours at room temperature. The reaction was diluted with water and resulting solid was collected by filtration, dried, suspended in MeOH, and filtered. The filtrate was concentrated in vacuo to provide 7-bromo-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one as a beige solid which was used without further purification.
  • 2
  • [ 93587-23-6 ]
  • [ 1032650-41-1 ]
YieldReaction ConditionsOperation in experiment
93% A mixture of 7-bromo-3,5-dihydropyrrolo[3,2-?]pyrimidin-4-one (100 mg, 0.5 mmol) and 6 mL of POCI3 under argon was warmed at 115C. After 3 hours, the mixture was cooled to room temperature and poured over 300 mL of ice, stirred, made basic with potassium carbonate and extracted with EtOAc. The combined organic layers were dried, filtered, and concentrated in vacuo to provide 101 mg (93%) of the desired 7-bromo-4-chloro-5H-pyrrolo[3,2- djpyrimidine as beige solid which was used without further purification.
90% With trichlorophosphate; for 2.0h;Inert atmosphere; Reflux; Under argon atmosphere, a solution of 7-Bromo-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one (500 mg, 2.33 mmol) in phosphorus(V) oxychoride (6 rriL) was refluxed for 2 hours. The reaction mixture was then cooled to room temperature, concentrated and the residue was diluted with ethyl acetate. The organic layer was washed with a solution of sodium bicarbonate, brine, dried over sodium sulfate, filtered and evaporated under reduced pressure to afford compound (66a) as a pale solid (490 mg, 2.10 mmol, 90%) without further purification. lH NMR (400 MHz, DMSO-i delta 8.24 (d, J = 3.0 Hz, 1H), 8.72 (s, 1H), 12.95 (bs, 1H). MS m/z ([M+H]+) 232/234
35% With trichlorophosphate; at 115℃; for 3.0h; Intermediate 98 (1.30 g, 6.07 mmol) was suspended in POCI3 (60 mL) and heated at 115 C for 3 h. The reaction mixture was cooled to r.t. and poured cautiously onto ice (300 mL). The reaction mixture was basified with K2CO3 and extracted with EtOAc (3 x 200 mL). The combined organic fractions were dried (MgS04) and concentrated in vacuo to give the title compound as a beige solid (490 mg, 35%). LCMS (ES+): 231.9, 233.9, 235.9 (M+H)+.
35% With trichlorophosphate; at 115℃; for 3.0h; Intermediate 98 (1.30 g, 6.07 mmol) was suspended in POCl3 (60 mL) and heated at 115 C. for 3 h. The reaction mixture was cooled to r.t. and poured cautiously onto ice (300 mL). The reaction mixture was basified with K2CO3 and extracted with EtOAc (3*200 mL). The combined organic fractions were dried (MgSO4) and concentrated in vacuo to give the title compound as a beige solid (490 mg, 35%). LCMS (ES+): 231.9, 233.9, 235.9 (M+H)+.

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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? General Reactivity ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Julia-Kocienski Olefination ? Kinetics of Alkyl Halides ? Knoevenagel Condensation ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nomenclature of Ethers ? Nozaki-Hiyama-Kishi Reaction ? Nucleophilicity of Organophosphorus Compounds ? Nucleophilicity of Sulfur Compounds ? Organophosphorus Compounds as Reducing Agents ? Oxidation States of Organophosphorus Compounds ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Preparation of Ethers ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reactions of Ethers ? Reactions of Phosphorus and Sulfur Ylides ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stetter Reaction ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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