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[ CAS No. 46322-66-1 ] {[proInfo.proName]}

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Chemical Structure| 46322-66-1
Chemical Structure| 46322-66-1
Structure of 46322-66-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 46322-66-1 ]

CAS No. :46322-66-1 MDL No. :MFCD00276318
Formula : C8H8Cl2N4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 231.08 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 46322-66-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 59.02
TPSA : 74.26 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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.33
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 1.36 mg/ml ; 0.00589 mol/l
Class : Soluble
Log S (Ali) : -2.49
Solubility : 0.746 mg/ml ; 0.00323 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.0704 mg/ml ; 0.000305 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.6

Safety of [ 46322-66-1 ]

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

Application In Synthesis of [ 46322-66-1 ]

* 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 [ 46322-66-1 ]
  • Downstream synthetic route of [ 46322-66-1 ]

[ 46322-66-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2582-30-1 ]
  • [ 874-42-0 ]
  • [ 46322-66-1 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 1996, vol. 32, # 9, p. 1035 - 1039
[2] Canadian Journal of Chemistry, 1967, vol. 45, p. 2247 - 2252
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