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[ CAS No. 209798-48-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 209798-48-1
Chemical Structure| 209798-48-1
Chemical Structure| 209798-48-1
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Product Details of [ 209798-48-1 ]

CAS No. :209798-48-1 MDL No. :MFCD12026344
Formula : C10H13ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VUHVCMJKJLGRJX-UHFFFAOYSA-N
M.W : 228.68 Pubchem ID :11961738
Synonyms :

Calculated chemistry of [ 209798-48-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.49
TPSA : 51.22 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 2.38
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.372 mg/ml ; 0.00162 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.183 mg/ml ; 0.000801 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.6
Solubility : 0.0574 mg/ml ; 0.000251 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 209798-48-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 209798-48-1 ]

* 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 [ 209798-48-1 ]
  • Downstream synthetic route of [ 209798-48-1 ]

[ 209798-48-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 209798-48-1 ]
  • [ 40932-43-2 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 7, p. 1764 - 1767
[2] Patent: EP3299371, 2018, A1,
[3] Patent: US2018/148451, 2018, A1,
  • 2
  • [ 209798-48-1 ]
  • [ 58483-94-6 ]
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 24, p. 3131 - 3132
[2] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 21, p. 5923 - 5930
  • 3
  • [ 209798-48-1 ]
  • [ 84341-13-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 21, p. 5923 - 5930
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