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[ CAS No. 100189-84-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 100189-84-2
Chemical Structure| 100189-84-2
Structure of 100189-84-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 100189-84-2 ]

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Product Details of [ 100189-84-2 ]

CAS No. :100189-84-2 MDL No. :MFCD00079745
Formula : C8H8Br2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XXFGKGMZLZIPCN-UHFFFAOYSA-N
M.W : 263.96 Pubchem ID :2758047
Synonyms :

Calculated chemistry of [ 100189-84-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.77
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.75
Log Po/w (XLOGP3) : 4.79
Log Po/w (WLOGP) : 3.83
Log Po/w (MLOGP) : 4.39
Log Po/w (SILICOS-IT) : 4.1
Consensus Log Po/w : 3.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.94
Solubility : 0.00304 mg/ml ; 0.0000115 mol/l
Class : Moderately soluble
Log S (Ali) : -4.52
Solubility : 0.00794 mg/ml ; 0.0000301 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.88
Solubility : 0.0035 mg/ml ; 0.0000132 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 100189-84-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 100189-84-2 ]

* 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 [ 100189-84-2 ]

[ 100189-84-2 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 24596-19-8 ]
  • [ 100189-84-2 ]
YieldReaction ConditionsOperation in experiment
72% 4-Bromo-2,6-dimethylaniline (6.00 g, 30 mmol) was suspended in 48% HBr aqueous solution (20 mL), NaNO 2 (2.28 g, 33 mmol) dissolved in water at -10 C. was added and stirred for 1 hour And sulfamic acid (0.58 g, 6 mmol) was added. This was treated with FeSO 4 .7H 2 O (4.17 g, 15 mmol) in 48% HBr aqueous solution (20 mL) and heated gradually to 80 C., and the mixture was stirred at 80 C. for 1 hour. Water was added to the mixture, the mixture was extracted with hexane, and the organic phase was dried with anhydrous Na 2 SO 4, then the solvent was removed under reduced pressure. Purification with medium pressure (silica gel, hexane) gave 2,5-dibromo-m-xylene (6.19 g, 72% yield).
72% 4-Bromo-2,6-dimethylaniline (6.00 g, 30 mmol) was suspended in 48% HBr aqueous solution (20 mL), NaNO 2 (2.28 g, 33 mmol) dissolved in water at -10 C. was added and stirred for 1 hour And sulfamic acid (0.58 g, 6 mmol) was added. This was treated with FeSO 4 .7H 2 O (4.17 g, 15 mmol) in 48% HBr aqueous solution (20 mL) and heated gradually to 80 C., and the mixture was stirred at 80 C. for 1 hour. Water was added to the mixture, the mixture was extracted with hexane, and the organic phase was dried with anhydrous Na 2 SO 4, then the solvent was removed under reduced pressure. Purification with medium pressure (silica gel, hexane) gave 2,5-dibromo-m-xylene (6.19 g, 72% yield).
  • 2
  • [ 100189-84-2 ]
  • 1,4-dibromo-2,6-dimethyl-3,5-dinitro-benzene [ No CAS ]
  • 3
  • [ 124-38-9 ]
  • [ 100189-84-2 ]
  • [ 7697-32-7 ]
  • 4
  • [ 100189-84-2 ]
  • [ 107-30-2 ]
  • [ 33641-91-7 ]
  • 5
  • [ 100189-84-2 ]
  • [ 100189-85-3 ]
  • 6
  • [ 7664-93-9 ]
  • [ 100189-84-2 ]
  • [ 7697-37-2 ]
  • 1,4-dibromo-2,6-dimethyl-3,5-dinitro-benzene [ No CAS ]
  • 7
  • [ 100189-84-2 ]
  • CuCN [ No CAS ]
  • [ 95216-09-4 ]
  • 8
  • [ 100189-84-2 ]
  • [ 68-12-2 ]
  • [ 400822-47-1 ]
YieldReaction ConditionsOperation in experiment
47% Step 1: A solution of <strong>[100189-84-2]2,5-dibromoxylene</strong> (2.0 g, 7.6 mmol) in DCM (20 ml) was treated with n-BuLi (2.5 M solution in hexane, 3 ml, 1.0 equiv.) at -78C. After stirring for 1h, DMF (1.8 ml, 23 mmol, 3 eq.) was added and the solution was allowed to warm to room temperature. It was acidified to pH 2 with 5% hydrochloric acid and extracted with diethyl ether (3x50 ml). The combined organic phase was dried and evaporated and the residue was purified by column chromatography using PE:EA = 10:1 as eluent to give 4-bromo-3,5-dimethylbenzaldehyde (0.76 g, yield: 47%).
A solution of <strong>[100189-84-2]2,5-dibromoxylene</strong> (8.0 g, 30.3 mmol) in diethyl ether (120 mL) is cooled to -78 C. and then treated with n-buthyllithium (20 mL, 1.6 M in hexane). After stirring for 40 min, DMF (6 mL) is slowly added. The mixture is warmed to rt and stirred for 1 h. The mixture is cooled again to -78 C. before another portion of n-butyllithium (5 mL) is added. The reaction mixture is allowed to warm to rt and stirred for another hour. The reaction is quenched by adding 5% aq. HCl. The mixture is extracted with EA, and the extract is concentrated in vacuo. The crude product is purified by CC on silica gel eluting with heptane:EA 5:1 to give 4-bromo-3,5-dimethyl-benzaldehyde (8.2 g) as a white soft solid.
A solution of <strong>[100189-84-2]2,5-dibromoxylene</strong> (8.0 g, 30.3 mmol) in diethyl ether (120 ml_) is cooled to -78C and then treated with n-buthyllithium (20 ml_, 1.6 M in hexane). After stirring for 40 min, DMF (6 ml_) is slowly added. The mixture is warmed to rt and stirred for 1 h. The mixture is cooled again to -78C before another portion of n- butyllithium (5 ml_) is added. The reaction mixture is allowed to warm to rt and stirred for another hour. The reaction is quenched by adding 5% aq. HCI. The mixture is extracted with EA, and the extract is concentrated in vacuo. The crude product is purified by CC on silica gel eluting with heptane:EA 5:1 to give 4-bromo- 3,5-dimethyl-benzaldehyde (8.2 g) as a white soft solid.
  • 9
  • [ 59557-90-3 ]
  • [ 100189-84-2 ]
  • 10
  • [ 100189-84-2 ]
  • [ 689260-65-9 ]
  • 12
  • [ 100189-84-2 ]
  • 9-{4-[bis(2,4,6-trimethylphenyl)boryl]-3,5-dimethylphenyl}-9H-carbazole [ No CAS ]
  • 13
  • [ 100189-84-2 ]
  • 9,9',9''-[borylidynetris(3,5-dimethyl-1,4-phenylene)]tris-9H-carbazole [ No CAS ]
  • 14
  • [ 100189-84-2 ]
  • [ 740815-82-1 ]
  • 15
  • [ 108-69-0 ]
  • [ 100189-84-2 ]
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