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[ CAS No. 122918-25-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 122918-25-6
Chemical Structure| 122918-25-6
Chemical Structure| 122918-25-6
Structure of 122918-25-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 122918-25-6 ]

CAS No. :122918-25-6 MDL No. :MFCD00234142
Formula : C6H3BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :HNEBPTAKURBYRM-UHFFFAOYSA-N
M.W : 183.01 Pubchem ID :15100859
Synonyms :

Calculated chemistry of [ 122918-25-6 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.65
TPSA : 36.68 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 1.72
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 1.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.379 mg/ml ; 0.00207 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 0.867 mg/ml ; 0.00474 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.199 mg/ml ; 0.00109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 122918-25-6 ]

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

Application In Synthesis of [ 122918-25-6 ]

* 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 [ 122918-25-6 ]
  • Downstream synthetic route of [ 122918-25-6 ]

[ 122918-25-6 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 122918-25-6 ]
  • [ 4411-83-0 ]
YieldReaction ConditionsOperation in experiment
69% With manganese; zirconocene dichloride; (Me)2Dipyr(H)2*NiCl2; lithium chloride In 1,2-dimethoxyethane at 20℃; for 19 h; Inert atmosphere General procedure: To a suspension of a NiCl2-complex (0.01 mmol, 0.02 equiv), Zr(cp)2Cl2 (Strem, 99percent; 7.3 mg, 0.025 mmol, 0.05 equiv), Mn powder (Aldrich, 99.99percent; 54.9 mg, 1.0 mmol, 2.0 equiv) and LiCl (Aldrich, anhydrous, ground powder; 42.4 mg, 1.0 mmol, 2.0 equiv) in DME (Aldrich, anhydrous, 99.5percent; 1.0 mL) was added an iodide (0.5 mmol) under nitrogen. The mixture was stirred at rt under nitrogen until the reaction completed (TLC). Except for the dipyridyls, the mixture was loaded on silica gel directly, and the flash chromatography on silica gel gave the homo-coupling product. For dipyridyls, the reaction was quenched with aq. NH4OH (27percent w/w, 0.6 mL), stirred for 10 min, extracted with CH2Cl2 (10 mL .x. 3), washed with brine (15 mL), dried over Na2SO4, filtered, and concentrated under reduced pressure. The residue was purified by flash chromatography on silica gel to give the homocoupling product. For alkenyl halide substrates (Fig. 3 and Table 3), the reaction was done in 0.2 mmol scale (C: 0.5 M) with added toluene (42 μl, 0.4 mmol, 2.0 equiv) as an internal standard. After the reaction was completed, a small portion (50 μL) of the mixture was passed through a small silica pad, and eluted with CDCl3 (1 mL). The yield was estimated from 1H NMR (600 MHz, CDCl3).
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 2, p. 777 - 782
[2] Tetrahedron Letters, 2011, vol. 52, # 17, p. 2172 - 2175
  • 2
  • [ 122918-25-6 ]
  • [ 75-16-1 ]
  • [ 49669-13-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 36, p. 9418 - 9426
  • 3
  • [ 25194-52-9 ]
  • [ 122918-25-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 4, p. 591 - 594
  • 4
  • [ 34160-40-2 ]
  • [ 122918-25-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 15, p. 4657 - 4667
[2] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 3, p. 778 - 781
  • 5
  • [ 21190-87-4 ]
  • [ 122918-25-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 4, p. 591 - 594
  • 6
  • [ 626-05-1 ]
  • [ 122918-25-6 ]
Reference: [1] Green Chemistry, 2011, vol. 13, # 4, p. 983 - 990
  • 7
  • [ 122918-25-6 ]
  • [ 887583-52-0 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 6, p. 1744 - 1747
  • 8
  • [ 122918-25-6 ]
  • [ 887583-52-0 ]
Reference: [1] Chemistry - A European Journal, 2016, vol. 22, # 6, p. 2075 - 2084
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