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[ CAS No. 42872-83-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 42872-83-3
Chemical Structure| 42872-83-3
Chemical Structure| 42872-83-3
Structure of 42872-83-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 42872-83-3 ]

CAS No. :42872-83-3 MDL No. :MFCD11040281
Formula : C8H6BrN Boiling Point : -
Linear Structure Formula :- InChI Key :AKCXJAVATJLYQM-UHFFFAOYSA-N
M.W :196.04 Pubchem ID :12557201
Synonyms :

Calculated chemistry of [ 42872-83-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.82
TPSA : 23.79 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) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 2.7
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 2.94
Consensus Log Po/w : 2.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.124 mg/ml ; 0.00063 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.275 mg/ml ; 0.0014 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.73
Solubility : 0.0368 mg/ml ; 0.000188 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 42872-83-3 ]

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 [ 42872-83-3 ]

* 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 [ 42872-83-3 ]
  • Downstream synthetic route of [ 42872-83-3 ]

[ 42872-83-3 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 42872-83-3 ]
  • [ 90221-55-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 9, p. 2473 - 2477[2] Angew. Chem., 2017, vol. 129, p. 2513 - 2517,5
  • 2
  • [ 620-22-4 ]
  • [ 42872-83-3 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 6, p. 2786 - 2791
[2] Angewandte Chemie - International Edition, 2017, vol. 56, # 9, p. 2473 - 2477[3] Angew. Chem., 2017, vol. 129, p. 2513 - 2517,5
  • 3
  • [ 5326-34-1 ]
  • [ 42872-83-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1939, vol. 541, p. 283,290
  • 4
  • [ 89-62-3 ]
  • [ 42872-83-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1939, vol. 541, p. 283,290
  • 5
  • [ 53078-85-6 ]
  • [ 42872-83-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1939, vol. 541, p. 283,290
  • 6
  • [ 42872-83-3 ]
  • [ 6967-82-4 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1941, vol. 546, p. 277,291
[2] Journal of the Chemical Society, 1956, p. 776
  • 7
  • [ 42872-83-3 ]
  • [ 1088994-22-2 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 22, p. 5890 - 5893
  • 8
  • [ 42872-83-3 ]
  • [ 1088994-22-2 ]
Reference: [1] Patent: WO2012/58129, 2012, A1,
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