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[ CAS No. 20151-40-0 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 20151-40-0
Chemical Structure| 20151-40-0
Chemical Structure| 20151-40-0
Structure of 20151-40-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 20151-40-0 ]

CAS No. :20151-40-0 MDL No. :MFCD00837761
Formula : C9H5Br2N Boiling Point : -
Linear Structure Formula :- InChI Key :CYRONKIISXPXER-UHFFFAOYSA-N
M.W : 286.95 Pubchem ID :824608
Synonyms :

Calculated chemistry of [ 20151-40-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.14
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 3.91
Log Po/w (WLOGP) : 3.76
Log Po/w (MLOGP) : 3.26
Log Po/w (SILICOS-IT) : 3.79
Consensus Log Po/w : 3.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.7
Solubility : 0.00574 mg/ml ; 0.00002 mol/l
Class : Moderately soluble
Log S (Ali) : -3.88
Solubility : 0.0379 mg/ml ; 0.000132 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.4
Solubility : 0.00115 mg/ml ; 0.00000399 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 20151-40-0 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P261-P280-P301+P310-P305+P351+P338 UN#:2923
Hazard Statements:H301-H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 20151-40-0 ]

* 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 [ 20151-40-0 ]
  • Downstream synthetic route of [ 20151-40-0 ]

[ 20151-40-0 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 56-57-5 ]
  • [ 7789-60-8 ]
  • [ 141-78-6 ]
  • [ 20151-40-0 ]
  • [ 3964-04-3 ]
Reference: [1] Yakugaku Zasshi, 1956, vol. 76, p. 1337,1340[2] Chem.Abstr., 1957, p. 6639
  • 2
  • [ 20151-40-0 ]
  • [ 2005-43-8 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 39, p. 6697 - 6699
  • 3
  • [ 20151-40-0 ]
  • [ 74-88-4 ]
  • [ 64658-04-4 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 39, p. 6697 - 6699
  • 4
  • [ 20151-40-0 ]
  • [ 938-39-6 ]
Reference: [1] Russian Journal of Organic Chemistry, 2002, vol. 38, # 1, p. 137 - 138
  • 5
  • [ 22614-98-8 ]
  • [ 67-66-3 ]
  • [ 10025-87-3 ]
  • [ 938-39-6 ]
  • [ 20151-40-0 ]
Reference: [1] Yakugaku Zasshi, 1956, vol. 76, p. 1337,1340[2] Chem.Abstr., 1957, p. 6639
  • 6
  • [ 70254-43-2 ]
  • [ 20151-40-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1993, vol. 30, # 4, p. 1057 - 1060
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 22, p. 2747 - 2756
[3] European Journal of Medicinal Chemistry, 2017, vol. 134, p. 316 - 333
  • 7
  • [ 70254-44-3 ]
  • [ 20151-40-0 ]
Reference: [1] Organic Letters, 2007, vol. 9, # 26, p. 5525 - 5528
[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1936, vol. 203, p. 264
  • 8
  • [ 141-82-2 ]
  • [ 62-53-3 ]
  • [ 20151-40-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 22, p. 2747 - 2756
  • 9
  • [ 56-57-5 ]
  • [ 20151-40-0 ]
  • [ 20146-63-8 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 2013, vol. 49, # 9, p. 1308 - 1322[2] Khim. Geterotsikl. Soedin., 2013, vol. 49, # 9, p. 1404 - 1419,15
  • 10
  • [ 56-57-5 ]
  • [ 20151-40-0 ]
Reference: [1] Yakugaku Zasshi, 1956, vol. 76, p. 1337,1340[2] Chem.Abstr., 1957, p. 6639
[3] Yakugaku Zasshi, 1956, vol. 76, p. 1337,1340[4] Chem.Abstr., 1957, p. 6639
  • 11
  • [ 20146-63-8 ]
  • [ 20151-40-0 ]
Reference: [1] Yakugaku Zasshi, 1956, vol. 76, p. 1337,1340[2] Chem.Abstr., 1957, p. 6639
  • 12
  • [ 56-57-5 ]
  • [ 7789-60-8 ]
  • [ 141-78-6 ]
  • [ 20151-40-0 ]
  • [ 3964-04-3 ]
Reference: [1] Yakugaku Zasshi, 1956, vol. 76, p. 1337,1340[2] Chem.Abstr., 1957, p. 6639
  • 13
  • [ 22614-98-8 ]
  • [ 67-66-3 ]
  • [ 10025-87-3 ]
  • [ 938-39-6 ]
  • [ 20151-40-0 ]
Reference: [1] Yakugaku Zasshi, 1956, vol. 76, p. 1337,1340[2] Chem.Abstr., 1957, p. 6639
  • 14
  • [ 20151-40-0 ]
  • [ 36825-32-8 ]
  • [ 36825-35-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 20, p. 8603 - 8614
  • 15
  • [ 20151-40-0 ]
  • [ 36825-35-1 ]
Reference: [1] Organic Letters, 2007, vol. 9, # 26, p. 5525 - 5528
  • 16
  • [ 20151-40-0 ]
  • [ 36825-32-8 ]
  • [ 36825-35-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 20, p. 8603 - 8614
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