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[ CAS No. 4404-11-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4404-11-9
Chemical Structure| 4404-11-9
Chemical Structure| 4404-11-9
Structure of 4404-11-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4404-11-9 ]

CAS No. :4404-11-9 MDL No. :MFCD23135759
Formula : C9H5ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :FDAFJTFFVWHCOX-UHFFFAOYSA-N
M.W : 176.60 Pubchem ID :14081539
Synonyms :

Calculated chemistry of [ 4404-11-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.02
TPSA : 39.58 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 3.11
Consensus Log Po/w : 2.32

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.21
Solubility : 0.109 mg/ml ; 0.000617 mol/l
Class : Soluble
Log S (Ali) : -3.22
Solubility : 0.108 mg/ml ; 0.000609 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.98
Solubility : 0.0184 mg/ml ; 0.000104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 4404-11-9 ]

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

Application In Synthesis of [ 4404-11-9 ]

* 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.

  • Downstream synthetic route of [ 4404-11-9 ]

[ 4404-11-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 4404-11-9 ]
  • [ 52162-55-7 ]
  • 4-chloro-1-(2-deoxy-3,5-di-O-p-toluoyl-β-D-erythropentofuranosyl)-1H-indole-2-carbonitrile [ No CAS ]
  • 2
  • [ 4404-11-9 ]
  • [ 118452-19-0 ]
YieldReaction ConditionsOperation in experiment
With isocyanuric acid; In N,N-dimethyl-formamide; at 0 - 20℃; for 1.5h;Inert atmosphere; General procedure: To a solution of 6-fluoro-4-methoxy-1 H-indole-2-carboxamide (2.65 g, 12.7 mmol) in DMF (40 mL) at 0C is added dropwise a solution of cyanuric chloride (3.59 g, 19.1 mmol) in DMF (10 mL). The RM is stirred for 1.5h while reaching RT, then it is treated with water (50 mL), and stirred for 30 min. It is diluted with water, and extracted with EtOAc (3x). The combined organic extracts are washed with sat. Na2C03, brine and dried over MgS04. The solvent is removed under reduced pressure to afford the title compound as a white solid (2.32 g, 96%). LC-MS A: tR = 0.94 min; [M+H]+ = 189.13.
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