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[ CAS No. 136099-55-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 136099-55-3
Chemical Structure| 136099-55-3
Chemical Structure| 136099-55-3
Structure of 136099-55-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 136099-55-3 ]

CAS No. :136099-55-3 MDL No. :MFCD02090177
Formula : C9H9Cl2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YMDULTGLSDMTFL-UHFFFAOYSA-N
M.W : 234.08 Pubchem ID :2740555
Synonyms :

Calculated chemistry of [ 136099-55-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.27
TPSA : 38.33 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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 2.33
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 2.69
Consensus Log Po/w : 2.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.31 mg/ml ; 0.00132 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.394 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.15
Solubility : 0.0165 mg/ml ; 0.0000705 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 136099-55-3 ]

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 [ 136099-55-3 ]

* 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 [ 136099-55-3 ]
  • Downstream synthetic route of [ 136099-55-3 ]

[ 136099-55-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 6480-66-6 ]
  • [ 108-24-7 ]
  • [ 93839-14-6 ]
  • [ 136099-55-3 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1999, vol. 42, # 11, p. 1075 - 1083
  • 2
  • [ 6480-66-6 ]
  • [ 108-24-7 ]
  • [ 136099-55-3 ]
Reference: [1] Biochemical Pharmacology, 1999, vol. 58, # 5, p. 787 - 796
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