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[ CAS No. 10354-53-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 10354-53-7
Chemical Structure| 10354-53-7
Structure of 10354-53-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 10354-53-7 ]

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Product Details of [ 10354-53-7 ]

CAS No. :10354-53-7 MDL No. :MFCD00511984
Formula : C12H10N2O Boiling Point : No data available
Linear Structure Formula :C6H5NHC(O)C5H4N InChI Key :GVBHRBMWXDCRHZ-UHFFFAOYSA-N
M.W : 198.22 Pubchem ID :7020657
Synonyms :
Chemical Name :N-Phenylpicolinamide

Calculated chemistry of [ 10354-53-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.45
TPSA : 41.99 ?2

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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 1.47
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.798 mg/ml ; 0.00402 mol/l
Class : Soluble
Log S (Ali) : -1.97
Solubility : 2.13 mg/ml ; 0.0107 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.55
Solubility : 0.00564 mg/ml ; 0.0000284 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 10354-53-7 ]

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

Application In Synthesis of [ 10354-53-7 ]

* 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 [ 10354-53-7 ]

[ 10354-53-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 109-72-8 ]
  • [ 10354-53-7 ]
  • [ 7137-97-5 ]
  • 6-butyl-N-phenylpyridine-2-carboxamide [ No CAS ]
  • 2
  • [ 10354-53-7 ]
  • [ 73841-32-4 ]
  • 3
  • [ 14564-35-3 ]
  • [ 10354-53-7 ]
  • [ 1004323-09-4 ]
  • [ 1004323-09-4 ]
  • 4
  • [ 10354-53-7 ]
  • [ 14547-73-0 ]
YieldReaction ConditionsOperation in experiment
54% With N-Bromosuccinimide; [bis(acetoxy)iodo]benzene; copper(I) bromide; In N,N-dimethyl-formamide; at 60℃; for 3h; Add N-(phenyl)pyridine amide (39.62 mg, 0.2 mmol) into a 25 mL single-neck bottle, bromosuccinimide (83.49 mg, 0.48 mmol),Copper bromide (8.83 mg, 20 mol%), iodobenzene acetate (128.79 g, 2.0 eq), N,N-dimethylformamide (4 mL). Stir at 60C for 3.0h in an air atmosphere. Then the mixture was cooled to room temperature, after cooling and filtering, it was concentrated under reduced pressure. Purified by silica gel column chromatography (developing solvent: petroleum ether: ethyl acetate = 80:1), 29.81 mg of the white solid target product was obtained with a yield of 54%.
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