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[ CAS No. 26274-35-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 26274-35-1
Chemical Structure| 26274-35-1
Chemical Structure| 26274-35-1
Structure of 26274-35-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 26274-35-1 ]

CAS No. :26274-35-1 MDL No. :MFCD00972966
Formula : C17H13N Boiling Point : -
Linear Structure Formula :- InChI Key :YASXBDJBCBUIHT-UHFFFAOYSA-N
M.W : 231.29 Pubchem ID :42014
Synonyms :

Calculated chemistry of [ 26274-35-1 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.11
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.73
Log Po/w (XLOGP3) : 4.14
Log Po/w (WLOGP) : 4.42
Log Po/w (MLOGP) : 3.46
Log Po/w (SILICOS-IT) : 4.59
Consensus Log Po/w : 3.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.49
Solubility : 0.00748 mg/ml ; 0.0000323 mol/l
Class : Moderately soluble
Log S (Ali) : -4.12
Solubility : 0.0176 mg/ml ; 0.0000762 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.07
Solubility : 0.0000199 mg/ml ; 0.0000000859 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.92

Safety of [ 26274-35-1 ]

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

Application In Synthesis of [ 26274-35-1 ]

* 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.

  • Upstream synthesis route of [ 26274-35-1 ]
  • Downstream synthetic route of [ 26274-35-1 ]

[ 26274-35-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 58530-53-3 ]
  • [ 24388-23-6 ]
  • [ 54151-74-5 ]
  • [ 26274-35-1 ]
  • [ 98420-98-5 ]
YieldReaction ConditionsOperation in experiment
37% With palladium(II) trifluoroacetate; triphenylphosphine; potassium hydroxide In acetonitrile at 30℃; for 24 h; Inert atmosphere General procedure: 2,5-dibromopyridine (0.12 g, 0.50 mmol), phenylboronic acid (67 mg, 0.55 mmol), K2CO3 (0.14 g, 1.0 mmol), Pd(OAc)2 (11 mg, 5 mol percent), PPh3 (26 mg, 10 mol percent) were dissolved in CH3CN/CH3OH (2:1, 6 mL). The solution was stirred at 50 °C under nitrogen atmosphere for 24 h and then cooled and the solid was filtered off. The filtrate was then concentrated and the resulting crude product was dissolved in CH2Cl2 (10 mL). The solution was washed with water (10 mL*3) and brine (10 mL), and dried over sodium sulfate. Upon removal of the solvent with a rotavapor, the resulting residue was subjected to column chromatography (petroleum ether/AcOEt, 400:1) to give the desired product 3a (114 mg, 97percent) as a white solid.
Reference: [1] Tetrahedron, 2013, vol. 69, # 51, p. 10996 - 11003
  • 2
  • [ 58530-53-3 ]
  • [ 98-80-6 ]
  • [ 54151-74-5 ]
  • [ 26274-35-1 ]
  • [ 98420-98-5 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 48, p. 11063 - 11072
[2] Tetrahedron, 2006, vol. 62, # 48, p. 11063 - 11072
  • 3
  • [ 58530-53-3 ]
  • [ 603-33-8 ]
  • [ 54151-74-5 ]
  • [ 26274-35-1 ]
  • [ 98420-98-5 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 24, p. 5214 - 5228
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