Home Cart 0 Sign in  

[ CAS No. 24988-36-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 24988-36-1
Chemical Structure| 24988-36-1
Structure of 24988-36-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 24988-36-1 ]

Related Doc. of [ 24988-36-1 ]

Alternatived Products of [ 24988-36-1 ]

Product Details of [ 24988-36-1 ]

CAS No. :24988-36-1 MDL No. :MFCD00061097
Formula : C8H8Br2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SVPXSTJZZSDWIA-UHFFFAOYSA-N
M.W : 295.96 Pubchem ID :2729617
Synonyms :

Calculated chemistry of [ 24988-36-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.83
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.78
Log Po/w (XLOGP3) : 3.25
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 2.93
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 3.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.96
Solubility : 0.0324 mg/ml ; 0.00011 mol/l
Class : Soluble
Log S (Ali) : -3.31
Solubility : 0.144 mg/ml ; 0.000488 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.35
Solubility : 0.0133 mg/ml ; 0.0000449 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.83

Safety of [ 24988-36-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 24988-36-1 ]

* 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.

  • Upstream synthesis route of [ 24988-36-1 ]
  • Downstream synthetic route of [ 24988-36-1 ]

[ 24988-36-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 151-10-0 ]
  • [ 17715-69-4 ]
  • [ 24988-36-1 ]
YieldReaction ConditionsOperation in experiment
50 % de With tetrapropylammonium nonabromide In dichloromethane at 0℃; for 0.0833333 h; Inert atmosphere General procedure: A 0.66 M Pr4NBr9 in CH2Cl2 solution was prepared as described in General Procedure A. A 10-mL round-bottom flask equipped witha magnetic stir bar was charged with CH2Cl2 (1 mL) and the desired substrate (2 mmol). This solution was cooled to 0 °C and the Pr4NBr9 solution (0.75 mL, 25 molpercent) was added dropwise. The mixture was allowed to warm to r.t. and stirred for the reported time. Then the reaction was quenched and worked up as described in General Procedure A.
80 %Spectr. With sulfuric acid; C20H21BrCuN4O; oxygen; lithium bromide In acetonitrile at 70℃; for 24 h; A reaction flask was loaded with 33 m-(MeO)2C6H4 (0.3mmol), 34 LiBr (0.45mmol), Cu complex (5molpercent) and 67 H2SO4 (0.3mmol) in 19 CH3CN (0.5mL). The mixture was heated at 70°C under oxygen atmosphere for 24h. The product yields were determined by 1H NMR integration with the use of methylsulfone as the internal standard in 68 CDCl3.
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 25, p. 4887 - 4890
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1987, p. 1423 - 1428
[3] Tetrahedron Letters, 2004, vol. 45, # 25, p. 4887 - 4890
[4] Organic Letters, 2013, vol. 15, # 9, p. 2108 - 2111
[5] Synthesis (Germany), 2014, vol. 46, # 6, p. 740 - 747
[6] Journal of Organometallic Chemistry, 2018, vol. 859, p. 52 - 57
  • 2
  • [ 506-68-3 ]
  • [ 151-10-0 ]
  • [ 17715-69-4 ]
  • [ 4107-65-7 ]
  • [ 24988-36-1 ]
Reference: [1] Chemical Communications, 2012, vol. 48, # 25, p. 3127 - 3129
  • 3
  • [ 24988-36-1 ]
  • [ 17715-69-4 ]
Reference: [1] Chemische Berichte, 1938, vol. 71, p. 1903,1909
[2] Chemische Berichte, 1939, vol. 72, p. 89,91
  • 4
  • [ 24988-36-1 ]
  • [ 870-63-3 ]
  • [ 17715-69-4 ]
  • [ 1134605-59-6 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 7, p. 2750 - 2754
  • 5
  • [ 17715-69-4 ]
  • [ 24988-36-1 ]
  • [ 23030-65-1 ]
Reference: [1] Journal of the Chemical Society, 1958, p. 4569,4573
[2] Journal of the Chemical Society, 1958, p. 4569,4573
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 24988-36-1 ]

Aryls

Chemical Structure| 38603-09-7

[ 38603-09-7 ]

1,3-Dibromo-2-methoxybenzene

Similarity: 0.98

Chemical Structure| 2674-34-2

[ 2674-34-2 ]

1,4-Dibromo-2,5-dimethoxybenzene

Similarity: 0.95

Chemical Structure| 17715-69-4

[ 17715-69-4 ]

1-Bromo-2,4-dimethoxybenzene

Similarity: 0.93

Chemical Structure| 63604-94-4

[ 63604-94-4 ]

2-Bromo-5-methoxyphenol

Similarity: 0.93

Chemical Structure| 102127-34-4

[ 102127-34-4 ]

4-Bromo-3-methoxyphenol

Similarity: 0.93

Bromides

Chemical Structure| 38603-09-7

[ 38603-09-7 ]

1,3-Dibromo-2-methoxybenzene

Similarity: 0.98

Chemical Structure| 2674-34-2

[ 2674-34-2 ]

1,4-Dibromo-2,5-dimethoxybenzene

Similarity: 0.95

Chemical Structure| 17715-69-4

[ 17715-69-4 ]

1-Bromo-2,4-dimethoxybenzene

Similarity: 0.93

Chemical Structure| 63604-94-4

[ 63604-94-4 ]

2-Bromo-5-methoxyphenol

Similarity: 0.93

Chemical Structure| 102127-34-4

[ 102127-34-4 ]

4-Bromo-3-methoxyphenol

Similarity: 0.93

Ethers

Chemical Structure| 38603-09-7

[ 38603-09-7 ]

1,3-Dibromo-2-methoxybenzene

Similarity: 0.98

Chemical Structure| 2674-34-2

[ 2674-34-2 ]

1,4-Dibromo-2,5-dimethoxybenzene

Similarity: 0.95

Chemical Structure| 17715-69-4

[ 17715-69-4 ]

1-Bromo-2,4-dimethoxybenzene

Similarity: 0.93

Chemical Structure| 63604-94-4

[ 63604-94-4 ]

2-Bromo-5-methoxyphenol

Similarity: 0.93

Chemical Structure| 102127-34-4

[ 102127-34-4 ]

4-Bromo-3-methoxyphenol

Similarity: 0.93