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[ CAS No. 162848-25-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 162848-25-1
Chemical Structure| 162848-25-1
Chemical Structure| 162848-25-1
Structure of 162848-25-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 162848-25-1 ]

CAS No. :162848-25-1 MDL No. :MFCD00141982
Formula : C10H7N3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :YPKLOOQBMQJXKS-UHFFFAOYSA-N
M.W : 233.18 Pubchem ID :1483731
Synonyms :

Calculated chemistry of [ 162848-25-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.35
TPSA : 100.94 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) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 0.34
Log Po/w (SILICOS-IT) : -1.32
Consensus Log Po/w : 0.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 1.03 mg/ml ; 0.00443 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.251 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.69
Solubility : 4.77 mg/ml ; 0.0205 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 162848-25-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 162848-25-1 ]

* 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.

  • Downstream synthetic route of [ 162848-25-1 ]

[ 162848-25-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 162848-25-1 ]
  • [ 536-90-3 ]
  • [ 321534-62-7 ]
YieldReaction ConditionsOperation in experiment
Stage #1: m-Anisidine With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 0.0833333h; Stage #2: C10H7N3O4 In dichloromethane at 20℃; for 18h; General procedure for benzanilides or nicotinanilides 3-5, 7a-7e, 8a-8d, 8f-8k, 9a, 9c-9n, 11 To a solution of 1.5 mmol N-(3-dimethylaminopropyl)-N'-ethylcarbodiimide hydrochloride (EDC·HCl) and 1 mmol 4-dimethylaminopyridine (DMAP) in 2 ml dichloromethane were added 1.5 mmol 3-substituted aniline and the solution stirred at ambient temperature for 5 min. This solution was then added to 1 mmol of substituted benzoic or nicotinic acid and the solution stirred at ambient temperature for 18 hours. The reaction mixture was filtered through a cartridge filled with 5g SCX/silica gel 2:3, pre-washed with 10 ml methanol and 20 ml dichloromethane, and the reaction product eluted with 50 ml dichloromethane. Evaporation provided the benzanilides or nicotinanilides typically as solids.
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