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[ CAS No. 122475-57-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 122475-57-4
Chemical Structure| 122475-57-4
Chemical Structure| 122475-57-4
Structure of 122475-57-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 122475-57-4 ]

CAS No. :122475-57-4 MDL No. :MFCD00030819
Formula : C7H10N2 Boiling Point : -
Linear Structure Formula :- InChI Key :YHUUZKCUQVILTK-UHFFFAOYSA-N
M.W : 122.17 Pubchem ID :7330471
Synonyms :

Calculated chemistry of [ 122475-57-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.57
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 0.94
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.68
Solubility : 2.54 mg/ml ; 0.0208 mol/l
Class : Very soluble
Log S (Ali) : -1.34
Solubility : 5.54 mg/ml ; 0.0453 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.39
Solubility : 0.493 mg/ml ; 0.00404 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 122475-57-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 122475-57-4 ]

* 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 [ 122475-57-4 ]
  • Downstream synthetic route of [ 122475-57-4 ]

[ 122475-57-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 37699-43-7 ]
  • [ 122475-57-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 3, p. 717 - 727
[2] Heterocycles, 2009, vol. 77, # 2, p. 779 - 785
[3] Phytochemistry (Elsevier), 1989, vol. 28, # 4, p. 1133 - 1136
  • 2
  • [ 37699-43-7 ]
  • [ 122475-57-4 ]
Reference: [1] Organic Process Research and Development, 2016, vol. 20, # 1, p. 59 - 64
  • 3
  • [ 22710-07-2 ]
  • [ 122475-57-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 3, p. 717 - 727
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