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[ CAS No. 5446-18-4 ] {[proInfo.proName]}

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Chemical Structure| 5446-18-4
Chemical Structure| 5446-18-4
Structure of 5446-18-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5446-18-4 ]

CAS No. :5446-18-4 MDL No. :MFCD00012929
Formula : C6H7Cl3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 213.49 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 5446-18-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.63
TPSA : 38.05 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) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.22
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 2.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.53
Solubility : 0.063 mg/ml ; 0.000295 mol/l
Class : Soluble
Log S (Ali) : -3.69
Solubility : 0.0434 mg/ml ; 0.000203 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.32
Solubility : 0.102 mg/ml ; 0.00048 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 5446-18-4 ]

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 [ 5446-18-4 ]

* 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 [ 5446-18-4 ]
  • Downstream synthetic route of [ 5446-18-4 ]

[ 5446-18-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 617-35-6 ]
  • [ 5446-18-4 ]
  • [ 4792-70-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 19, p. 3957 - 3960
  • 2
  • [ 554-00-7 ]
  • [ 5446-18-4 ]
Reference: [1] Chinese Journal of Chemistry, 2012, vol. 30, # 4, p. 919 - 923
[2] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 5, p. 2643 - 2651
  • 3
  • [ 7647-01-0 ]
  • [ 5446-18-4 ]
Reference: [1] Chemische Berichte, 1953, vol. 86, p. 1073,1075
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