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[ CAS No. 322-46-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 322-46-3
Chemical Structure| 322-46-3
Structure of 322-46-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 322-46-3 ]

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Product Citations

Product Details of [ 322-46-3 ]

CAS No. :322-46-3 MDL No. :MFCD00006717
Formula : C7H5N3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YEYHFKBVNARCNE-UHFFFAOYSA-N
M.W : 131.14 Pubchem ID :67580
Synonyms :

Calculated chemistry of [ 322-46-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.33
TPSA : 38.67 ?2

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) : -7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : -0.04
Log Po/w (WLOGP) : 1.02
Log Po/w (MLOGP) : 0.06
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 0.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.37
Solubility : 5.62 mg/ml ; 0.0429 mol/l
Class : Very soluble
Log S (Ali) : -0.32
Solubility : 62.5 mg/ml ; 0.477 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.158 mg/ml ; 0.00121 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 322-46-3 ]

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

Application In Synthesis of [ 322-46-3 ]

* 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 [ 322-46-3 ]

[ 322-46-3 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 52333-42-3 ]
  • [ 322-46-3 ]
  • 2
  • [ 4845-50-5 ]
  • [ 452-58-4 ]
  • [ 322-46-3 ]
  • 3
  • [ 452-58-4 ]
  • [ 131543-46-9 ]
  • [ 322-46-3 ]
  • 4
  • [ 452-58-4 ]
  • 3-morpholino-1-ethyl-1,2,4-triazinium borofluoride [ No CAS ]
  • [ 322-46-3 ]
  • 5
  • [ 322-46-3 ]
  • [ 75-77-4 ]
  • 1,4-Bis(trimethylsilyl)-1,4-dihydro-1,4,5-triazanaphthalin [ No CAS ]
  • 6
  • [ 322-46-3 ]
  • [ 24824-96-2 ]
  • [ 129919-44-4 ]
  • 7
  • [ 322-46-3 ]
  • [ 7569-26-8 ]
  • [ 129919-49-9 ]
  • [ 129919-45-5 ]
  • 8
  • [ 322-46-3 ]
  • [ 7569-26-8 ]
  • [ 129919-45-5 ]
  • 9
  • C7H9N7 [ No CAS ]
  • [ 322-46-3 ]
  • 10
  • [ 25710-18-3 ]
  • [ 322-46-3 ]
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