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[ CAS No. 31430-47-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 31430-47-4
Chemical Structure| 31430-47-4
Chemical Structure| 31430-47-4
Structure of 31430-47-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 31430-47-4 ]

CAS No. :31430-47-4 MDL No. :MFCD00129031
Formula : C6H6Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :KARIRGBBCOCBGU-UHFFFAOYSA-N
M.W : 177.03 Pubchem ID :318187
Synonyms :

Calculated chemistry of [ 31430-47-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.63
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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 2.12
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 2.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.34 mg/ml ; 0.00192 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.478 mg/ml ; 0.0027 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.0923 mg/ml ; 0.000521 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 31430-47-4 ]

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

Application In Synthesis of [ 31430-47-4 ]

* 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 [ 31430-47-4 ]

[ 31430-47-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 695-34-1 ]
  • [ 31430-47-4 ]
Reference: [1] Patent: WO2011/85126, 2011, A2, . Location in patent: Page/Page column 166
[2] Patent: WO2011/85126, , A1, . Location in patent: Page/Page column 166[2] Patent: , 2011, , . Location in patent: Page/Page column 166
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