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[ CAS No. 114872-98-9 ] {[proInfo.proName]}

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Chemical Structure| 114872-98-9
Chemical Structure| 114872-98-9
Structure of 114872-98-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 114872-98-9 ]

CAS No. :114872-98-9 MDL No. :MFCD01860873
Formula : C9H9Cl2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 234.08 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 114872-98-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.52
TPSA : 63.32 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) : -7.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : -0.15
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 0.02
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.32
Solubility : 11.3 mg/ml ; 0.0483 mol/l
Class : Very soluble
Log S (Ali) : -0.73
Solubility : 44.1 mg/ml ; 0.188 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.184 mg/ml ; 0.000785 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 114872-98-9 ]

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 [ 114872-98-9 ]

* 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 [ 114872-98-9 ]
  • Downstream synthetic route of [ 114872-98-9 ]

[ 114872-98-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 5472-68-4 ]
  • [ 114872-98-9 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 45, p. 6468 - 6470
  • 2
  • [ 444726-81-2 ]
  • [ 114872-98-9 ]
  • [ 111119-36-9 ]
Reference: [1] Synthetic Communications, 2013, vol. 43, # 21, p. 2892 - 2897
  • 3
  • [ 444726-81-2 ]
  • [ 114872-98-9 ]
  • [ 111119-36-9 ]
Reference: [1] Synthetic Communications, 2013, vol. 43, # 21, p. 2892 - 2897
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