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[ CAS No. 3438-48-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3438-48-0
Chemical Structure| 3438-48-0
Chemical Structure| 3438-48-0
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Product Details of [ 3438-48-0 ]

CAS No. :3438-48-0 MDL No. :MFCD00006111
Formula : C10H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :MKLQPIYLZMLAER-UHFFFAOYSA-N
M.W : 156.18 Pubchem ID :18923
Synonyms :

Calculated chemistry of [ 3438-48-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.47
TPSA : 25.78 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) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 1.92
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.317 mg/ml ; 0.00203 mol/l
Class : Soluble
Log S (Ali) : -2.08
Solubility : 1.28 mg/ml ; 0.00822 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0109 mg/ml ; 0.00007 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 3438-48-0 ]

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

Application In Synthesis of [ 3438-48-0 ]

* 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 [ 3438-48-0 ]
  • Downstream synthetic route of [ 3438-48-0 ]

[ 3438-48-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 289-95-2 ]
  • [ 98-80-6 ]
  • [ 3438-48-0 ]
  • [ 7431-45-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2014, vol. 87, # 2, p. 301 - 313
  • 2
  • [ 290-37-9 ]
  • [ 98-80-6 ]
  • [ 3438-48-0 ]
  • [ 7431-45-0 ]
YieldReaction ConditionsOperation in experiment
50 mg With ammonium peroxodisulfate; zinc trifluoromethanesulfonate; silver nitrate In dichloromethane; water at 20℃; for 4 h; General procedure: Ammonium persulfate (3 equiv, 342 mg), phenylboronic acid (1.5 equiv, 91 mg), silver nitrate (0.2 equiv, 17 mg), and zinc trifluoromethanesulfonate (0.2 equiv, 36 mg) were combined ina 10 mL round bottom flask. A heterocycle (1 equiv, 0.5 mmol) was then added to the same flask and solvated with water (0.4 mL) and CH2Cl2 (1.6 mL). The resulting mixture was sonicated for 10 sec and placed on a stir plate to stir vigorously at room temperature for 4 h. The reaction was quenched with 28percent ammonium hydroxide (2 mL), diluted with water (10 mL), and extracted with CH2Cl2 (3 x 10 mL). The organic layer was dried over sodium sulfate, filtered through cotton, and evaporated en vacuo. The products were purified by column chromatography (SiO2, 5-20percent EtOAc/hexanes). Products 3b, 3c, and 3d required further purification by crystallization as the trifluoromethanesulfonic acid salts and recrystallization from THF/hexanes.
Reference: [1] Heterocycles, 2016, vol. 92, # 9, p. 1687 - 1697
  • 3
  • [ 289-95-2 ]
  • [ 58109-40-3 ]
  • [ 3438-48-0 ]
  • [ 7431-45-0 ]
  • [ 34771-45-4 ]
Reference: [1] Chemistry Letters, 2013, vol. 42, # 10, p. 1203 - 1205
  • 4
  • [ 289-95-2 ]
  • [ 591-50-4 ]
  • [ 3438-48-0 ]
  • [ 7431-45-0 ]
  • [ 34771-45-4 ]
Reference: [1] Organic Letters, 2008, vol. 10, # 20, p. 4673 - 4676
  • 5
  • [ 3438-48-0 ]
  • [ 3543-46-2 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1983, vol. 19, # 9, p. 1008 - 1012[2] Khimiya Geterotsiklicheskikh Soedinenii, 1983, # 9, p. 1257 - 1261
  • 6
  • [ 3438-48-0 ]
  • [ 74647-39-5 ]
Reference: [1] European Journal of Medicinal Chemistry, 2013, vol. 69, p. 77 - 89
[2] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 23, p. 6166 - 6173
[3] Patent: CN104072480, 2016, B,
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