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

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3d Animation Molecule Structure of 322-46-3
Chemical Structure| 322-46-3
Chemical Structure| 322-46-3
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Product Details of [ 322-46-3 ]

CAS No. :322-46-3 MDL No. :MFCD00006717
Formula : C7H5N3 Boiling Point : -
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 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) : -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: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 [ 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.

  • Upstream synthesis route of [ 322-46-3 ]
  • Downstream synthetic route of [ 322-46-3 ]

[ 322-46-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 4845-50-5 ]
  • [ 452-58-4 ]
  • [ 322-46-3 ]
Reference: [1] Synthesis, 1982, # 1, p. 61 - 63
  • 2
  • [ 25710-18-3 ]
  • [ 322-46-3 ]
Reference: [1] Chemistry - A European Journal, 2007, vol. 13, # 6, p. 1754 - 1762
  • 3
  • [ 452-58-4 ]
  • [ 517-21-5 ]
  • [ 322-46-3 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 1389,1392
[2] Journal of the Chemical Society, 1955, p. 303,307
  • 4
  • [ 52333-42-3 ]
  • [ 322-46-3 ]
Reference: [1] Journal of the Chemical Society, 1955, p. 303,307
  • 5
  • [ 452-58-4 ]
  • [ 322-46-3 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1987, vol. 23, # 2, p. 238 - 239[2] Khimiya Geterotsiklicheskikh Soedinenii, 1987, vol. 23, # 2, p. 280 - 281
  • 6
  • [ 452-58-4 ]
  • [ 131543-46-9 ]
  • [ 322-46-3 ]
Reference: [1] Pharmaceutical Chemistry Journal, 1982, vol. 16, # 11, p. 824 - 826[2] Khimiko-Farmatsevticheskii Zhurnal, 1982, vol. 16, # 11, p. 1329 - 1332
  • 7
  • [ 322-46-3 ]
  • [ 35808-40-3 ]
Reference: [1] Canadian Journal of Chemistry, 1982, vol. 60, p. 2785 - 2791
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