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[ CAS No. 63874-95-3 ] 1-Benzyl-1H-pyrazole-4-carbaldehyde

Cat. No.: A112454
Chemical Structure| 63874-95-3
Chemical Structure| 63874-95-3
Structure of 63874-95-3 * Storage: Inert atmosphere,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
95% 100mg $9.00 Inquiry Inquiry
95% 250mg $21.00 Inquiry Inquiry
95% 1g $38.00 Inquiry Inquiry
95% 5g $105.00 Inquiry Inquiry

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* Storage: Inert atmosphere,Room Temperature

* Shipping: Normal

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Product Details of [ 63874-95-3 ]

CAS No. :63874-95-3 MDL No. :MFCD02179567
Formula : C11H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :WOXHPHOZJMLUFE-UHFFFAOYSA-N
M.W : 186.21 Pubchem ID :6484676
Synonyms :

Calculated chemistry of [ 63874-95-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.09
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.36
TPSA : 34.89 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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.1
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 1.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.2 mg/ml ; 0.00645 mol/l
Class : Soluble
Log S (Ali) : -1.62
Solubility : 4.44 mg/ml ; 0.0238 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.0975 mg/ml ; 0.000524 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 63874-95-3 ]

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 [ 63874-95-3 ]

* 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.

  • Downstream synthetic route of [ 63874-95-3 ]

[ 63874-95-3 ] Synthesis Path-Downstream   1~12

  • 2
  • [ 79-19-6 ]
  • [ 63874-95-3 ]
  • [ 132549-01-0 ]
  • 3
  • [ 62-53-3 ]
  • [ 63874-95-3 ]
  • [ 132549-02-1 ]
  • 4
  • [ 100-63-0 ]
  • [ 63874-95-3 ]
  • [ 132548-98-2 ]
  • 5
  • [ 593-56-6 ]
  • [ 63874-95-3 ]
  • [ 132549-05-4 ]
  • [ 132549-06-5 ]
  • 6
  • [ 563-41-7 ]
  • [ 63874-95-3 ]
  • [ 132549-00-9 ]
  • 7
  • [ 63874-95-3 ]
  • [ 80-17-1 ]
  • [ 132548-99-3 ]
  • 9
  • [ 63874-95-3 ]
  • N,N'-Bis-[1-(1-benzyl-1H-pyrazol-4-yl)-meth-(E)-ylidene]-hydrazine [ No CAS ]
  • 10
  • [ 105-56-6 ]
  • [ 63874-95-3 ]
  • (E)-ethyl 3-(1-benzyl-4-pyrazolyl)-2-cyanoacrylate [ No CAS ]
  • 11
  • [ 867-13-0 ]
  • [ 63874-95-3 ]
  • (E)-ethyl 3-(1-benzyl-4-pyrazolyl)acrylate [ No CAS ]
  • 12
  • [ 141-82-2 ]
  • [ 63874-95-3 ]
  • [ 121358-81-4 ]
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