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[ CAS No. 1156390-49-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1156390-49-6
Chemical Structure| 1156390-49-6
Chemical Structure| 1156390-49-6
Structure of 1156390-49-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1156390-49-6 ]

CAS No. :1156390-49-6 MDL No. :MFCD12174764
Formula : C9H6ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :GALGGHJFGWMWCN-UHFFFAOYSA-N
M.W : 211.60 Pubchem ID :43457499
Synonyms :

Calculated chemistry of [ 1156390-49-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.7
TPSA : 66.4 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : 0.93
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : 1.29
Log Po/w (SILICOS-IT) : 1.83
Consensus Log Po/w : 1.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.99
Solubility : 2.17 mg/ml ; 0.0103 mol/l
Class : Very soluble
Log S (Ali) : -1.91
Solubility : 2.6 mg/ml ; 0.0123 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.276 mg/ml ; 0.0013 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1156390-49-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1156390-49-6 ]

* 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 [ 1156390-49-6 ]
  • Downstream synthetic route of [ 1156390-49-6 ]

[ 1156390-49-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 118307-04-3 ]
  • [ 1156390-49-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 13, p. 3500 - 3511
  • 2
  • [ 56341-37-8 ]
  • [ 1156390-49-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 13, p. 3500 - 3511
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