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[ CAS No. 118665-00-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 118665-00-2
Chemical Structure| 118665-00-2
Chemical Structure| 118665-00-2
Structure of 118665-00-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 118665-00-2 ]

CAS No. :118665-00-2 MDL No. :MFCD11878022
Formula : C7H5Cl2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SGSOOBQNRQUSIL-UHFFFAOYSA-N
M.W : 206.03 Pubchem ID :10058794
Synonyms :

Calculated chemistry of [ 118665-00-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.25
TPSA : 45.82 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) : -5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 3.21
Log Po/w (MLOGP) : 3.19
Log Po/w (SILICOS-IT) : 1.42
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.54
Solubility : 0.0588 mg/ml ; 0.000285 mol/l
Class : Soluble
Log S (Ali) : -4.01
Solubility : 0.0201 mg/ml ; 0.0000976 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0815 mg/ml ; 0.000395 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 118665-00-2 ]

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 [ 118665-00-2 ]

* 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 [ 118665-00-2 ]
  • Downstream synthetic route of [ 118665-00-2 ]

[ 118665-00-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 25186-47-4 ]
  • [ 118665-00-2 ]
Reference: [1] Journal of the Chemical Society, 1902, vol. 81, p. 1335[2] Journal of the Chemical Society, 1906, vol. 89, p. 1454
[3] Journal of the Chemical Society, 1901, vol. 79, p. 1133
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