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[ CAS No. 90868-92-1 ] {[proInfo.proName]}

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Chemical Structure| 90868-92-1
Chemical Structure| 90868-92-1
Structure of 90868-92-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 90868-92-1 ]

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Product Details of [ 90868-92-1 ]

CAS No. :90868-92-1 MDL No. :MFCD05192037
Formula : C10H12BrN Boiling Point : -
Linear Structure Formula :- InChI Key :CFTNYXDVHSKCKL-UHFFFAOYSA-N
M.W : 226.11 Pubchem ID :3948276
Synonyms :

Calculated chemistry of [ 90868-92-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.12
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 2.47
Log Po/w (MLOGP) : 2.8
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 2.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.286 mg/ml ; 0.00127 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 0.835 mg/ml ; 0.00369 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0643 mg/ml ; 0.000284 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 90868-92-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501 UN#:2735
Hazard Statements:H302-H314-H335 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 90868-92-1 ]

* 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 [ 90868-92-1 ]

[ 90868-92-1 ] Synthesis Path-Downstream   1~5

  • 1
  • (4-Bromo-phenyl)-cyclopropyl-methanone oxime [ No CAS ]
  • [ 90868-92-1 ]
  • 2
  • [ 623-00-7 ]
  • [ 23719-80-4 ]
  • [ 90868-92-1 ]
YieldReaction ConditionsOperation in experiment
72% A solution of 4-bromo-benzonitrile (6.30 g) in tetrahydrofuran (50 ml.) was added over a period of 20 min to a 0.5 M solution of cyclopropylmagnesium bromide in tetrahydrofuran (200 ml.) chilled in an ice bath. After stirring the resulting solution with cooling for 5.5 h, methanol (100 ml_) was added over a period of 20 min. Then sodium borohydride (2.65 g) was added portionwise and the resulting mixture was warmed to room temperature overnight. Aqueous saturated NaHCO3 solution was added and then the pH value of the mixture was adjusted to 8-9 using 1 M hydrochloric acid. The resulting mixture was extracted with dichloromethane and the combined extracts were washed with water and dried (MgSO4). The solvent was evaporated to leave an oil that was dissolved in dichloromethane. The resulting solution was extracted with 1 M hydrochloric acid and the combined aqueous extracts were basified (pH value ca. 8-9) with 4 M aqueous NaOH solution. The aqueous solution was extracted with dichloromethane and the combined organic extracts were washed with water and dried (MgSO4). The solvent was evaporated to afford the title compound as an oil. Yield: 5.56 g (72% of theory); Mass spectrum (ESI+): m/z = 209/211 (Br) [M+H-NH3]+.
A solution of 4-bromobenzonitrile (1.30 g, 7.14 mmol) in anhydrous tetrahydrofuran (5 mL) was added over a period of 15 mins to a 0.5 M solution of bromo(cyclopropyl)magnesium (42 mL) in anhydrous tetrahydrofuran chilled in an ice bath. After stirring the resulting solution at 0 C for 5.5 hours, anhydrous methanol (20 mL) was added over a period of 15 mins. Then sodium borohydride (540 mg, 14.2 mmol) was added in portions and the resulting mixture was warmed to rt and stirred for 14 hours. On completion, the reaction mixture was concentrated in vacuo. The residue was diluted with saturated sodium bicarbonate solution (30 mL) and extracted with dichloromethane (3 X 30 mL). The combined organic layers were extracted with 1 M hydrochloric acid (2 X 30 mL), then the aqueous phase was collected and basified with 4 M aqueous sodium hydroxide solution until pH = 89. The aqueous phase was again extracted with dichloromethane (3 X 30 mL), and the combined organic layers were dried with anhydrous sodium sulfate, filtered and concentrated in vacuo to give the title compound. ?H NIVIR (4001V11{z, CDC13) = 7.47 (d, J8.4 Hz, 2H), 7.31 (d, J 8.4 Hz, 2H), 3.19 (d, J 8.5 Hz, 1H), 1.68 (s, 2H), 1.11 - 1.00 (m,1H), 0.67-0.58 (m, 1H), 0.53 -0.45 (m, 1H), 0.38 -0.31 (m, 1H), 0.31 -0.24 (m, 1H).
  • 3
  • [ 32315-10-9 ]
  • [ 90868-92-1 ]
  • [ 1256932-28-1 ]
YieldReaction ConditionsOperation in experiment
100% With sodium hydrogencarbonate; In dichloromethane; water; at 20℃; for 0.5h;Cooling with ice bath; Triphosgene (1.31 g) was added at once to a vigorously stirred mixture ofNaHCO3 (2.14 g) in water (50 ml.) and <strong>[90868-92-1](4-bromo-phenyl)-cyclopropyl-methylamine</strong> (2.50 g) in dichloromethane (50 ml.) chilled in an ice bath. The cooling bath was removed and the mixture was stirred at room temperature for another 30 min. Then the organic phase was separated and dried (MgSO4) and the solvent was evaporated to afford the isocyanate as an oil that was directly submitted to the next reaction step. Yield: 2.88 g (quantitative); Mass spectrum (ESI ): m/z = 250/252 (Br) [M-H]".
  • 4
  • [ 24424-99-5 ]
  • [ 90868-92-1 ]
  • [ 1196047-08-1 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In tetrahydrofuran; at 20℃; for 16h; Production Example 29; To a mixture of <strong>[90868-92-1]1-(4-bromophenyl)-1-cyclopropylmethane amine</strong> (1.08 g) and THF (10 mL) were added triethylamine (1 mL) and di-tert-butyl dicarbonate (1.25 mL), and the mixture was stirred at room temperature for 16 hours. The solvent was concentrated under reduced pressure, and the obtained residue was purified by silica gel column chromatography (hexane-ethyl acetate) to obtain tert-butyl [(4-bromophenyl)(cyclopropyl)methyl]carbamate (1.36 g).
  • 5
  • [ 64-17-5 ]
  • [ 201230-82-2 ]
  • [ 90868-92-1 ]
  • ethyl 4-[amino(cyclopropyl)methyl]benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With [1,1'-bis(diphenylphosphino)-ferrocene]palladium(II) chloride-dichlormethane complex; triethylamine; In ethanol; at 80℃; for 16h;Inert atmosphere; To a solution of (4-bromophenyl)-cyclopropyl-methanamine (900 mg, 3.98 mmol) in ethanol (40 mL) was added Pd(dppf)C12DCM (582 mg, 796 umol) and triethylamine (2.01 g, 19.9 mmol) under nitrogen gas. The suspension was degassed under vacuum and purged with carbon monoxide several times. The mixture was stirred under carbon monoxide (50 psi) at 80 C for 16 hours. On completion, the reaction mixture was filtered and the filtrate was concentrated in vacuo. The residue was purified by column chromatography (5i02, dichloromethane:methanol = 50:1 to 20:1) to give the title compound. ?H NIVIR (400MHz, CDC13) = 7.96 (d, J 8.4 Hz, 2H), 7.54 (d, J 8.4 Hz, 2H), 4.30 (q, J 7.2 Hz, 2H), 3.55 (d, J 9.6 Hz, 1H), 1.43 - 1.35 (m, 1H), 1.30 (t, J 7.2 Hz, 3H), 0.63 - 0.50 (m, 3H), 0.32 - 0.21 (m, 1H).
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