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[ CAS No. 552295-08-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 552295-08-6
Chemical Structure| 552295-08-6
Chemical Structure| 552295-08-6
Structure of 552295-08-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 552295-08-6 ]

CAS No. :552295-08-6 MDL No. :MFCD09746333
Formula : C6H2ClIN2S Boiling Point : -
Linear Structure Formula :- InChI Key :CIDKBLUFACXVRN-UHFFFAOYSA-N
M.W : 296.52 Pubchem ID :44521627
Synonyms :

Calculated chemistry of [ 552295-08-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.14
TPSA : 54.02 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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 2.48
Log Po/w (WLOGP) : 2.95
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 4.29
Consensus Log Po/w : 2.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.85
Solubility : 0.0422 mg/ml ; 0.000142 mol/l
Class : Soluble
Log S (Ali) : -3.26
Solubility : 0.163 mg/ml ; 0.000551 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.15
Solubility : 0.0208 mg/ml ; 0.0000701 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.61

Safety of [ 552295-08-6 ]

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 [ 552295-08-6 ]

* 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 [ 552295-08-6 ]
  • Downstream synthetic route of [ 552295-08-6 ]

[ 552295-08-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 14080-59-2 ]
  • [ 552295-08-6 ]
Reference: [1] Organic and Biomolecular Chemistry, 2009, vol. 7, # 22, p. 4782 - 4788
  • 2
  • [ 14080-50-3 ]
  • [ 552295-08-6 ]
Reference: [1] Patent: WO2015/97123, 2015, A1,
[2] Patent: WO2016/207225, 2016, A1,
[3] Patent: WO2016/207226, 2016, A1,
[4] Patent: WO2016/207216, 2016, A1,
[5] Patent: WO2017/125224, 2017, A1,
[6] Patent: CN107573360, 2018, A,
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