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[ CAS No. 2567-29-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 2567-29-5
Chemical Structure| 2567-29-5
Structure of 2567-29-5 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Details of [ 2567-29-5 ]

CAS No. :2567-29-5 MDL No. :MFCD00017869
Formula : C13H11Br Boiling Point : No data available
Linear Structure Formula :C6H5C6H4CH2Br InChI Key :HZQLUIZFUXNFHK-UHFFFAOYSA-N
M.W : 247.13 Pubchem ID :257716
Synonyms :

Calculated chemistry of [ 2567-29-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.71
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 4.82
Log Po/w (WLOGP) : 4.1
Log Po/w (MLOGP) : 4.54
Log Po/w (SILICOS-IT) : 4.57
Consensus Log Po/w : 4.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.91
Solubility : 0.00303 mg/ml ; 0.0000123 mol/l
Class : Moderately soluble
Log S (Ali) : -4.55
Solubility : 0.00692 mg/ml ; 0.000028 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.18
Solubility : 0.000165 mg/ml ; 0.000000667 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.02

Safety of [ 2567-29-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405 UN#:3261
Hazard Statements:H314-H290 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2567-29-5 ]

* 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 [ 2567-29-5 ]

[ 2567-29-5 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 2567-29-5 ]
  • [ 69605-90-9 ]
  • 2
  • [ 551-11-1 ]
  • [ 2567-29-5 ]
  • [ 55930-78-4 ]
  • 3
  • [ 6374-91-0 ]
  • [ 2567-29-5 ]
  • 5,7-dibromo-N-(p-phenylbenzyl)isatin [ No CAS ]
  • 4
  • [ 2567-29-5 ]
  • [ 133730-34-4 ]
  • [ 1271736-89-0 ]
YieldReaction ConditionsOperation in experiment
91% With potassium phosphate; palladium diacetate; triphenylphosphine; In toluene; at 100℃; for 16h;Inert atmosphere; General procedure: 2,4-Dimethoxyphenyl boronic acid (0.205 g, 1.5 equiv.) in dry toluene (4 mL) was reacted at room temperature for 10 min with benzyl halide (1.0 equiv.) in the presence of K3PO4 (2.0 equiv.), PPh3 (0.02 equiv.) and Pd(OAc)2 (0.01 equiv.) under argon atmosphere. Bromine derivative (1.0 equiv.) was added and the reaction was heated at 100 C for 16 h. A solution of NaOH (1 M) was added and the crude product was extracted with diethyl ether. Final compounds were purified by column chromatography over silica gel.
  • 5
  • [ 2567-29-5 ]
  • [ 93247-78-0 ]
  • [ 1196047-31-0 ]
YieldReaction ConditionsOperation in experiment
Production Example 53 To <strong>[93247-78-0]methyl 1H-indole-7-carboxylate</strong> (1.5 g) was added DMF (15 mL), and potassium tert-butoxide (1.5 g) was added thereto under ice-cooling, followed by stirring for 10 minutes. 4-(Bromomethyl)biphenyl (2.8 g) was added thereto, followed by stirring at room temperature for 19 hours. The reaction mixture was again ice-cooled, and a 10percent aqueous citric acid solution (20 mL) was added thereto, followed by extraction with ethyl acetate. The organic layer was washed with saturated brine, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (hexane/ethyl acetate=97/3-95/5) to obtain methyl 1-(biphonyl-4-ylmethyl)-1H-indole-7-carboxylate (2.5 g).
  • 6
  • [ 21543-49-7 ]
  • [ 2567-29-5 ]
  • 2-chloro-5-[(4-phenylphenyl)methoxymethyl]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.896 g To a solution of (6-chloro-3-pyridyl)methanol (0.538 g) in tetrahydrofuran (15 mL), sodium hydride (63% oil, 0.182 g) was added at 0 C., and the mixture was stirred at room temperature for 30 minutes. 1-(Bromomethyl)-4-phenylbenzene (0.932 g) was added to the reaction solution at room temperature, and the mixture was stirred at 50 C. for 3 hours. The reaction solution was cooled to 0 C., and a saturated aqueous ammonium chloride solution was added thereto, followed by extraction with dichloromethane. The organic layer was washed with saturated saline, dried over anhydrous sodium sulfate, and then filtered, and the filtrate was concentrated under reduced pressure. The obtained residue was purified by chromatography on a silica gel column (Yamazen Corporation, elution solvent: hexane/ethyl acetate) to obtain the title compound (0.896 g). 1H-NMR (400 MHz, CDCl3) δ: 8.38 (1H, s), 7.69 (1H, d, J=4 Hz), 7.65-7.54 (4H, m), 7.52-7.30 (5H, m), 7.29-7.22 (1H, m), 4.62 (2H, s), 4.57 (2H, s).
  • 7
  • [ 2567-29-5 ]
  • [ 35344-95-7 ]
  • 1-([1,1‘-biphenyl]-4-ylmethyl)-1H-pyrazole-4-carbaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
90.3% NaH (60% in oil, 79 mg, 2.0 mmol) was added to a solution of Intermediate 7(172 mg, 1.79 mmol) in DMF (18 mL) at 0C, and the reaction was allowed to stir at 0Cfor 15 minutes. A solution of 4-(bromomethyl)-1,1?-biphenyl (442 mg, 1.79 mmol) in 5mL of DMF was then added at 0C. The reaction stirred at 0 C for 1.5 hours, then allowed to warm to rt, and stirred for 5 minutes before quenching with water. The reaction was diluted with EtOAc, washed with 10% aq. LiC1 solution and brine, dried with Na2SO4, filtered and concentrated. The crude mixture was purified by silica gelchromatography to yield 39A (424 mg, 90.3%) as a white solid. MS(ESI) m/z 397.9 (M+H)h
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