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[ CAS No. 1208087-83-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1208087-83-5
Chemical Structure| 1208087-83-5
Chemical Structure| 1208087-83-5
Structure of 1208087-83-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1208087-83-5 ]

CAS No. :1208087-83-5 MDL No. :MFCD11040198
Formula : C10H12ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FHKSKATXLAGIAS-UHFFFAOYSA-N
M.W : 241.67 Pubchem ID :45789847
Synonyms :

Calculated chemistry of [ 1208087-83-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.07
TPSA : 66.32 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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 1.07
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.52
Solubility : 0.735 mg/ml ; 0.00304 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.546 mg/ml ; 0.00226 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.14
Solubility : 1.74 mg/ml ; 0.00719 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 1208087-83-5 ]

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 [ 1208087-83-5 ]

* 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 [ 1208087-83-5 ]
  • Downstream synthetic route of [ 1208087-83-5 ]

[ 1208087-83-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1126-09-6 ]
  • [ 1208087-83-5 ]
Reference: [1] Patent: WO2013/41457, 2013, A1,
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