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[ CAS No. 27246-81-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 27246-81-7
Chemical Structure| 27246-81-7
Structure of 27246-81-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 27246-81-7 ]

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Product Details of [ 27246-81-7 ]

CAS No. :27246-81-7 MDL No. :MFCD00012933
Formula : C6H8BrClN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RPYIPFXHIKXRKS-UHFFFAOYSA-N
M.W : 223.50 Pubchem ID :33757
Synonyms :

Calculated chemistry of [ 27246-81-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.2
TPSA : 38.05 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : -1.34
Log Po/w (MLOGP) : 2.45
Log Po/w (SILICOS-IT) : 1.04
Consensus Log Po/w : 0.96

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.119 mg/ml ; 0.000533 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.177 mg/ml ; 0.000794 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.255 mg/ml ; 0.00114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 27246-81-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 27246-81-7 ]

* 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 [ 27246-81-7 ]

[ 27246-81-7 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 13436-46-9 ]
  • [ 27246-81-7 ]
  • [ 214915-72-7 ]
  • 2
  • [ 27246-81-7 ]
  • [ 13395-36-3 ]
  • [ 784142-85-4 ]
YieldReaction ConditionsOperation in experiment
74% In acetic acid; for 16h;Heating / reflux; A solution of 3-BROMOPHENYLHYDRAZINE hydrochloride (0.5 g, 2.2 mmol) and ethyl 5,5- dimethyl-2, 4-DIOXOHEXANOATE (0. 54 g, 2. 68 mmol) in acetic acid (10 ML) was refluxed for 16 hours. The reaction was cooled to room temperature, and the solvent was removed under reduced pressure. The residue was partitioned between ethyl acetate and water. The organic layer was washed with water, saturated bicarbonate and brine, and dried over sodium sulfate, filtered and concentrated. The crude material was purified by column chromatography (4. 8 : 0.2 HEXANES/ETHYL acetate) to give ethyl 1- (3- BROMOPHENYL)-5-TERT-BUTYL-LH-PYRAZOLE-3-CARBOXYLATE (0.59 g, 74 %) as a syrup.
  • 3
  • [ 27246-81-7 ]
  • [ 6127-19-1 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; PPA; In 5,5-dimethyl-1,3-cyclohexadiene; hexane; dichloromethane; acetone; PREPARATION 9 4-Bromo-2-methyl-1H-indole and 6-bromo-2-methyl-1H-indole 3-Bromophenylhydrazine hydrochloride (26.5 g) was partitioned between etherand excess 2N sodium hydroxide solution. The ether layer was separated, washed with brine, dried (MgSO4) and evaporated. The residue was redissolved in ether (25 ml) and the solution was cooled in ice. Acetone (25 ml) was added and the mixture was allowed to stand for 20 minutes and then evaporated. The residue was dissolved in acetone (25 ml), the solution was evaporated and the residue azeotroped with xylene. The residue was dissolved in xylene (30 ml) and the solution was added dropwise to stirred polyphosphoric acid (200 g) at 90 C. The mixture was stirred at 100 C. for 4 hours and then cooled and poured into ice water with stirring. The mixture was extracted twice with ether, and the combined extracts were washed with brine and dried (MgSO4). The solvent was evaporated and the residue was chromatographed on silica gel using dichloromethane/hexane (1:4) as eluent. The product fractions were combined and evaporated, and the residue was crystallized twice from hexane to give 6-bromo-2-methyl-1H-indole (8.70 g), m.p. 132-134 C. delta(CDCl3): 2.38(3H,s), 6.15(1H,s), 7.12(1H,dd), 7.32(1H,d), 7.36(1H,d), 7.77(1H,br).
  • 4
  • N-acetyl-3-bromo-4-piperidone hydrobromide [ No CAS ]
  • [ 27246-81-7 ]
  • [ 244-69-9 ]
  • [ 1015460-59-9 ]
  • [ 1015460-62-4 ]
  • 5
  • [ 89489-53-2 ]
  • [ 27246-81-7 ]
  • [ 1190861-82-5 ]
YieldReaction ConditionsOperation in experiment
60% Oxalyl chloride (1.20 mL, 14.2 mmol) was added dropwise to a stirred solution of <strong>[89489-53-2]tetrahydro-2H-thiopyran-4-carboxylic acid</strong> (, 2.00 g, 13.7 mmol) in dichloromethane (25 mL). Then, two drops of N,N'-dimethylformamide were added and stirring was continued. After 1.5 hours, the resultant solution was added dropwise over 30 minutes to a stirred, cooled (ice-bath) solution of (3-bromophenyl)hydrazine hydrochloride (3.05 g, 13.7 mmol) and triethylamine (4.20 mL, 30.1 mmol) in dichloromethane (40 mL). After the addition, the mixture was warmed to room temperature and stirred for two hours. The mixture was then concentrated in vacuo and the residue was partitioned between ethyl acetate and water. The organic layer was washed with 4% aqueous sodium hydrogen carbonate solution, dried (MgSO4) and evaporated. The residue was triturated with diethyl ether and the solid was filtered and dried to give the title compound (2.57 g, 60%) as an off-white solid. LRMS (m/z): 315/317 (M+1)+. 1H-NMR δ (DMSO-d6): 1.62-1.76 (m, 2H), 2.00-2.07 (m, 2H), 2.28-2.37 (m, 1 H), 2.63-2.67 (m, 4H), 6.66 (d, J=9.0 Hz, 1 H), 6.79 (t, J=3.0Hz, 1 H), 6.84 (d, J=9.0 Hz, 1H), 7.08 (t, J=9.0 Hz, 1H), 8.00 (brs, 1H), 9.71 (brs, 1H).
  • 6
  • [ 62829-47-4 ]
  • [ 27246-81-7 ]
  • [ 1015460-59-9 ]
  • [ 1015460-62-4 ]
  • 7
  • [ 27246-81-7 ]
  • [ 79099-07-3 ]
  • [ 1015460-59-9 ]
  • [ 1015460-62-4 ]
YieldReaction ConditionsOperation in experiment
To a solution of the mixture of regioisomers from Step A above (1.1 g, 4.4 mmol) in xylene (20 mL) was added manganese(IV)-oxide (3.80 g, 40 mmol). The mixture was stirred at 110 C (internal temperature) overnight. The solid material (Mn02) was filtered off through a paper filter, and the solvents were removed under reduced pressure. The residue was purified on HP-Sil cartridges, by employing a dichloromethane/methanol gradient (100/0 -> 90/10) to obtain a mixture of regioisomers (0.47 g, 43%) (0148) MS (ESI): m/z = 247.19/249.18 [M+H]+
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