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[ CAS No. 148332-36-9 ] {[proInfo.proName]}

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Chemical Structure| 148332-36-9
Chemical Structure| 148332-36-9
Structure of 148332-36-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 148332-36-9 ]

CAS No. :148332-36-9 MDL No. :MFCD04114290
Formula : C16H11N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZYTWXMBGOUJDHJ-UHFFFAOYSA-N
M.W : 277.28 Pubchem ID :2762749
Synonyms :

Calculated chemistry of [ 148332-36-9 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 77.66
TPSA : 75.97 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : -0.37
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 1.81

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.323 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (Ali) : -2.69
Solubility : 0.563 mg/ml ; 0.00203 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.69
Solubility : 0.000571 mg/ml ; 0.00000206 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.55

Safety of [ 148332-36-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 148332-36-9 ]

* 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 [ 148332-36-9 ]
  • Downstream synthetic route of [ 148332-36-9 ]

[ 148332-36-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 375382-77-7 ]
  • [ 148332-36-9 ]
Reference: [1] European Journal of Inorganic Chemistry, 2017, vol. 2017, # 12, p. 1667 - 1672
[2] Inorganic Chemistry, 2018, vol. 57, # 9, p. 4898 - 4905
[3] Journal of Photochemistry and Photobiology A: Chemistry, 2011, vol. 222, # 1, p. 203 - 209
[4] Chemistry - A European Journal, 2011, vol. 17, # 34, p. 9478 - 9488
[5] Dalton Transactions, 2017, vol. 46, # 30, p. 10029 - 10036
  • 2
  • [ 90050-70-7 ]
  • [ 17997-47-6 ]
  • [ 148332-36-9 ]
  • [ 148332-31-4 ]
Reference: [1] Synthesis, 2000, # 8, p. 1138 - 1142
  • 3
  • [ 99-11-6 ]
  • [ 148332-36-9 ]
Reference: [1] Synthesis, 2000, # 8, p. 1138 - 1142
  • 4
  • [ 2016-99-1 ]
  • [ 148332-36-9 ]
Reference: [1] Synthesis, 2000, # 8, p. 1138 - 1142
  • 5
  • [ 1122-62-9 ]
  • [ 148332-36-9 ]
Reference: [1] European Journal of Inorganic Chemistry, 2017, vol. 2017, # 12, p. 1667 - 1672
[2] Dalton Transactions, 2017, vol. 46, # 30, p. 10029 - 10036
[3] Inorganic Chemistry, 2018, vol. 57, # 9, p. 4898 - 4905
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