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[ CAS No. 1107694-84-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1107694-84-7
Chemical Structure| 1107694-84-7
Chemical Structure| 1107694-84-7
Structure of 1107694-84-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1107694-84-7 ]

CAS No. :1107694-84-7 MDL No. :MFCD11858259
Formula : C8H5Cl2N3 Boiling Point : -
Linear Structure Formula :- InChI Key :BWHIMSYPTNZFDJ-UHFFFAOYSA-N
M.W : 214.05 Pubchem ID :34181589
Synonyms :

Calculated chemistry of [ 1107694-84-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.96
TPSA : 51.8 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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 2.78
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 2.23
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 2.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.49
Solubility : 0.0696 mg/ml ; 0.000325 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.0641 mg/ml ; 0.000299 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.21
Solubility : 0.0133 mg/ml ; 0.0000619 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 1107694-84-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1107694-84-7 ]

* 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 [ 1107694-84-7 ]
  • Downstream synthetic route of [ 1107694-84-7 ]

[ 1107694-84-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1107694-84-7 ]
  • [ 67092-20-0 ]
Reference: [1] Patent: EP2226315, 2010, A1, . Location in patent: Page/Page column 34
  • 2
  • [ 62484-29-1 ]
  • [ 1107694-84-7 ]
Reference: [1] Patent: EP2226315, 2010, A1, . Location in patent: Page/Page column 33
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