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[ CAS No. 91183-17-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 91183-17-4
Chemical Structure| 91183-17-4
Chemical Structure| 91183-17-4
Structure of 91183-17-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 91183-17-4 ]

CAS No. :91183-17-4 MDL No. :MFCD16658924
Formula : C11H8Cl2N2O Boiling Point : -
Linear Structure Formula :- InChI Key :HICKLOUBWJHHFE-UHFFFAOYSA-N
M.W : 255.10 Pubchem ID :49853480
Synonyms :

Calculated chemistry of [ 91183-17-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.09
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.03
TPSA : 35.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 3.59
Log Po/w (WLOGP) : 3.21
Log Po/w (MLOGP) : 2.09
Log Po/w (SILICOS-IT) : 3.57
Consensus Log Po/w : 3.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.04
Solubility : 0.0232 mg/ml ; 0.0000911 mol/l
Class : Moderately soluble
Log S (Ali) : -4.01
Solubility : 0.0248 mg/ml ; 0.0000973 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.55
Solubility : 0.000717 mg/ml ; 0.00000281 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 91183-17-4 ]

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 [ 91183-17-4 ]

* 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 [ 91183-17-4 ]
  • Downstream synthetic route of [ 91183-17-4 ]

[ 91183-17-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 92016-70-1 ]
  • [ 91183-17-4 ]
YieldReaction ConditionsOperation in experiment
16.7% for 5 h; Inert atmosphere; Reflux Step 3: Compound 10c (8.9 g, 40 mmol) was added to 100 mL of POCl3 and heated to reflux for 5 hours. After distilling off part of POCl3, ice water was added to the reminder. The mixture was adjusted with aqueous ammonia at a temperature of below 10° C to pH=7-8, and then extracted with ethyl acetate. The organic phase was dried over anhydrous sodium sulfate, and the solvent was concentrated to obtain Compound 10d (1.7 g, Yield 16.7percent). MS [M + 1]+ 255.1.
16.7% for 5 h; Inert atmosphere; Reflux Compound lOc (8.9 g, 40 mmol) was added to 100 mE of P0C13 and heated to reflux for 5 hours. Afier distilling off part of P0C13, ice water was added to the remindet The mixture was adjusted with aqueous ammonia at a temperature of below 10° C. to pH=7-8, and then extracted with ethyl acetate. The organic phase was dried over anhydrous sodium sulfate, and the solvent was concentrated to obtain Compound lOd (1.7 g,Yield 16.7percent). MS [M+1] 255.1.
Reference: [1] Patent: EP2754659, 2014, A1, . Location in patent: Paragraph 0168; 0173; 0174
[2] Patent: US2014/378488, 2014, A1, . Location in patent: Paragraph 0380; 0385; 0386
  • 2
  • [ 30379-55-6 ]
  • [ 91183-17-4 ]
Reference: [1] Patent: EP2754659, 2014, A1,
[2] Patent: US2014/378488, 2014, A1,
  • 3
  • [ 32122-09-1 ]
  • [ 91183-17-4 ]
Reference: [1] Patent: EP2754659, 2014, A1,
[2] Patent: US2014/378488, 2014, A1,
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