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[ CAS No. 18392-81-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 18392-81-9
Chemical Structure| 18392-81-9
Chemical Structure| 18392-81-9
Structure of 18392-81-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 18392-81-9 ]

CAS No. :18392-81-9 MDL No. :MFCD20257910
Formula : C6H2Br2N2S Boiling Point : -
Linear Structure Formula :- InChI Key :XIDGOHYQUCNHTL-UHFFFAOYSA-N
M.W :293.97 Pubchem ID :11044589
Synonyms :

Calculated chemistry of [ 18392-81-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.82
TPSA : 54.02 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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 3.17
Log Po/w (WLOGP) : 3.22
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 4.04
Consensus Log Po/w : 2.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.27
Solubility : 0.016 mg/ml ; 0.0000543 mol/l
Class : Moderately soluble
Log S (Ali) : -3.98
Solubility : 0.0311 mg/ml ; 0.000106 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.29
Solubility : 0.015 mg/ml ; 0.0000509 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.82

Safety of [ 18392-81-9 ]

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

Application In Synthesis of [ 18392-81-9 ]

* 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 [ 18392-81-9 ]
  • Downstream synthetic route of [ 18392-81-9 ]

[ 18392-81-9 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 49764-63-8 ]
  • [ 18392-81-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 35, p. 7045 - 7052
[2] Chemistry - A European Journal, 2017, vol. 23, # 36, p. 8644 - 8651
[3] Acta Chemica Scandinavica, 1995, vol. 49, # 9, p. 658 - 662
[4] Synthesis, 2008, # 8, p. 1179 - 1181
[5] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1967, vol. 3, p. 662 - 666[6] Khimiya Geterotsiklicheskikh Soedinenii, 1967, vol. 3, # 5, p. 839 - 844
[7] Journal of Heterocyclic Chemistry, 1970, vol. 7, p. 629 - 633
[8] Chemistry - A European Journal, 2010, vol. 16, # 3, p. 899 - 906
[9] Chemistry - A European Journal, 2015, vol. 21, # 48, p. 17314 - 17323
  • 2
  • [ 95-54-5 ]
  • [ 18392-81-9 ]
Reference: [1] Acta Chemica Scandinavica, 1995, vol. 49, # 9, p. 658 - 662
[2] Organic and Biomolecular Chemistry, 2012, vol. 10, # 35, p. 7045 - 7052
[3] Chemistry - A European Journal, 2015, vol. 21, # 48, p. 17314 - 17323
[4] Journal of Organometallic Chemistry, 2016, vol. 823, p. 40 - 49
[5] Chemistry - A European Journal, 2017, vol. 23, # 36, p. 8644 - 8651
  • 3
  • [ 49633-28-5 ]
  • [ 18392-81-9 ]
Reference: [1] Acta Chemica Scandinavica, 1995, vol. 49, # 9, p. 658 - 662
[2] Organic and Biomolecular Chemistry, 2012, vol. 10, # 35, p. 7045 - 7052
[3] Chemistry - A European Journal, 2015, vol. 21, # 48, p. 17314 - 17323
[4] Chemistry - A European Journal, 2017, vol. 23, # 36, p. 8644 - 8651
  • 4
  • [ 88617-67-8 ]
  • [ 18392-81-9 ]
Reference: [1] Acta Chemica Scandinavica, 1995, vol. 49, # 9, p. 658 - 662
[2] Organic and Biomolecular Chemistry, 2012, vol. 10, # 35, p. 7045 - 7052
[3] Chemistry - A European Journal, 2015, vol. 21, # 48, p. 17314 - 17323
[4] Chemistry - A European Journal, 2017, vol. 23, # 36, p. 8644 - 8651
  • 5
  • [ 54558-18-8 ]
  • [ 18392-81-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1974, vol. 11, # 5, p. 777 - 780
[2] Acta Chemica Scandinavica, 1995, vol. 49, # 9, p. 658 - 662
  • 6
  • [ 583-53-9 ]
  • [ 18392-81-9 ]
Reference: [1] Acta Chemica Scandinavica, 1995, vol. 49, # 9, p. 658 - 662
  • 7
  • [ 18392-81-9 ]
  • [ 129365-93-1 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 48, p. 17314 - 17323
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