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[ CAS No. 78593-41-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 78593-41-6
Chemical Structure| 78593-41-6
Chemical Structure| 78593-41-6
Structure of 78593-41-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 78593-41-6 ]

CAS No. :78593-41-6 MDL No. :MFCD13189810
Formula : C11H7N Boiling Point : -
Linear Structure Formula :- InChI Key :JAZYPFZGQWBPLI-UHFFFAOYSA-N
M.W : 153.18 Pubchem ID :12678060
Synonyms :

Calculated chemistry of [ 78593-41-6 ]

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 : 49.68
TPSA : 12.89 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) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 2.45
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.172 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 0.662 mg/ml ; 0.00432 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0263 mg/ml ; 0.000171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 78593-41-6 ]

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 [ 78593-41-6 ]

* 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 [ 78593-41-6 ]
  • Downstream synthetic route of [ 78593-41-6 ]

[ 78593-41-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 683774-32-5 ]
  • [ 78593-41-6 ]
Reference: [1] Russian Journal of Organic Chemistry, 2003, vol. 39, # 6, p. 797 - 806
[2] Organic and Biomolecular Chemistry, 2015, vol. 13, # 33, p. 8886 - 8892
[3] Organic Letters, 2016, vol. 18, # 4, p. 860 - 863
[4] Russian Journal of Organic Chemistry, 2010, vol. 46, # 6, p. 781 - 784
[5] Organic Letters, 2014, vol. 16, # 17, p. 4524 - 4527
[6] Organic Letters, 2014, vol. 16, # 24, p. 6302 - 6305
  • 2
  • [ 5332-25-2 ]
  • [ 78593-41-6 ]
Reference: [1] Russian Journal of Organic Chemistry, 2003, vol. 39, # 6, p. 797 - 806
[2] Synthesis, 1981, # 5, p. 364 - 365
[3] Organic Letters, 2014, vol. 16, # 17, p. 4524 - 4527
[4] Organic Letters, 2014, vol. 16, # 24, p. 6302 - 6305
[5] Organic Letters, 2016, vol. 18, # 4, p. 860 - 863
  • 3
  • [ 78593-36-9 ]
  • [ 78593-41-6 ]
Reference: [1] Synthesis, 1981, # 5, p. 364 - 365
  • 4
  • [ 13327-31-6 ]
  • [ 78593-41-6 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 33, p. 8886 - 8892
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