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[ CAS No. 3344-70-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3344-70-5
Chemical Structure| 3344-70-5
Chemical Structure| 3344-70-5
Structure of 3344-70-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3344-70-5 ]

CAS No. :3344-70-5 MDL No. :MFCD00000226
Formula : C12H24Br2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZJJATABWMGVVRZ-UHFFFAOYSA-N
M.W : 328.13 Pubchem ID :18766
Synonyms :

Calculated chemistry of [ 3344-70-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 11
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.54
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.04
Log Po/w (XLOGP3) : 6.91
Log Po/w (WLOGP) : 5.68
Log Po/w (MLOGP) : 5.28
Log Po/w (SILICOS-IT) : 5.66
Consensus Log Po/w : 5.51

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.5
Solubility : 0.00103 mg/ml ; 0.00000315 mol/l
Class : Moderately soluble
Log S (Ali) : -6.72
Solubility : 0.0000623 mg/ml ; 0.00000019 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.42
Solubility : 0.000126 mg/ml ; 0.000000384 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.76

Safety of [ 3344-70-5 ]

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 [ 3344-70-5 ]

* 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.

  • Upstream synthesis route of [ 3344-70-5 ]
  • Downstream synthetic route of [ 3344-70-5 ]

[ 3344-70-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 110-52-1 ]
  • [ 4549-32-0 ]
  • [ 3344-70-5 ]
Reference: [1] Journal of Organometallic Chemistry, 1986, vol. 301, # 3, p. 391 - 400
  • 2
  • [ 5675-51-4 ]
  • [ 3344-70-5 ]
  • [ 3344-77-2 ]
Reference: [1] Tetrahedron, 1998, vol. 54, # 27, p. 7735 - 7748
[2] Journal of Organic Chemistry, 2000, vol. 65, # 18, p. 5837 - 5838
  • 3
  • [ 3344-70-5 ]
  • [ 99828-63-4 ]
YieldReaction ConditionsOperation in experiment
66% With potassium <i>tert</i>-butylate In tetrahydrofuran for 16 h; Inert atmosphere; Reflux General procedure: To a stirred solution of n-dibromoalkane (1 equiv.) in anhydrous THF (0.1M) under an argon atmosphere was added tert-BuOK (1.15 equiv.) in portionwise over 30 min. After being stirred under reflux for 16h, the reaction was cooled and subsequently quenched with water. The resulting mixture was then diluted with diethylether, and the layers were separated. The aqueous layer was extracted several times with diethylether, and the combined organic layers were washed with brine, dried over anhydrous Na2SO4, filtered and concentrated under reduced pressure. The resultant crude product was purified by flash column chromatography over silica gel using petroleum ether as eluent to afford the desired product.
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 13, p. 3382 - 3385
[2] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 14, p. 4047 - 4057
[3] Journal of Organic Chemistry, 2001, vol. 66, # 12, p. 4304 - 4310
[4] Synthetic Communications, 2003, vol. 33, # 12, p. 2151 - 2159
[5] Journal of the American Chemical Society, 2007, vol. 129, # 16, p. 4892 - 4893
  • 4
  • [ 5876-87-9 ]
  • [ 3344-70-5 ]
  • [ 99828-63-4 ]
Reference: [1] Synlett, 2010, # 13, p. 2014 - 2018
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