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[ CAS No. 2586-62-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2586-62-1
Chemical Structure| 2586-62-1
Structure of 2586-62-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2586-62-1 ]

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Product Details of [ 2586-62-1 ]

CAS No. :2586-62-1 MDL No. :MFCD00003871
Formula : C11H9Br Boiling Point : No data available
Linear Structure Formula :C10H6(CH3)Br InChI Key :CMIMBQIBIZZZHQ-UHFFFAOYSA-N
M.W : 221.09 Pubchem ID :75754
Synonyms :

Calculated chemistry of [ 2586-62-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.09
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.61
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) : -4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 4.23
Log Po/w (WLOGP) : 3.91
Log Po/w (MLOGP) : 4.32
Log Po/w (SILICOS-IT) : 4.14
Consensus Log Po/w : 3.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.49
Solubility : 0.00712 mg/ml ; 0.0000322 mol/l
Class : Moderately soluble
Log S (Ali) : -3.94
Solubility : 0.0253 mg/ml ; 0.000115 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.32
Solubility : 0.00106 mg/ml ; 0.0000048 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.12

Safety of [ 2586-62-1 ]

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 [ 2586-62-1 ]

* 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 [ 2586-62-1 ]

[ 2586-62-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 13716-10-4 ]
  • [ 2586-62-1 ]
  • [ 36321-73-0 ]
  • 1-(2-di-tert-butylphosphino-3,4,5,6-tetramethylphenyl)-2-methylnaphthalene [ No CAS ]
  • 2
  • [ 13529-27-6 ]
  • [ 2586-62-1 ]
  • [ 1313012-79-1 ]
  • 3
  • [ 80041-89-0 ]
  • [ 2586-62-1 ]
  • [ 32114-79-7 ]
  • 4
  • [ 876189-18-3 ]
  • [ 2586-62-1 ]
  • C20H18O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; water; at 100.0℃; for 18.0h;Schlenk technique; Process I: A 20- mL Schlenk flask was charged with [5-(methoxycarbonyl)-2- methylphenyl]boronic acid (200 mg, 1.03mmol),12 1-bromo-2- methylnaphthalene (80.0 L, 521 mol), 2.00M aq Na2CO3 (1.00 mL, 2.00mmol), and DME (4.00 mL). After degassing the whole mixture by three freeze-thaw cycles, to the suspension was added [Pd(PPh3)4] (60.0 mg, 51.9 mol). The mixture was heated at 100 C for 18 h. The reaction mixture was cooled to rt, and then the diphase solution was acidified by addition of 1M aq HCl (10 mL). This was extracted with CH2Cl2 (10mL 3), and the organic extracts were dried over Na2SO4 (ca. 5 g), filtered, and concentrated to give the crude product (0.3 g) as a yellow oil. This was used for the next reaction without further purification
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