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[ CAS No. 13362-78-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 13362-78-2
Chemical Structure| 13362-78-2
Chemical Structure| 13362-78-2
Structure of 13362-78-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13362-78-2 ]

CAS No. :13362-78-2 MDL No. :MFCD00006448
Formula : C12H10N2 Boiling Point : -
Linear Structure Formula :C5H4NCHCHNC5H4 InChI Key :MGFJDEHFNMWYBD-OWOJBTEDSA-N
M.W : 182.22 Pubchem ID :776222
Synonyms :

Calculated chemistry of [ 13362-78-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.4
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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 1.41
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.76
Solubility : 0.314 mg/ml ; 0.00172 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.1 mg/ml ; 0.00603 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.26
Solubility : 0.0101 mg/ml ; 0.0000552 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 13362-78-2 ]

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 [ 13362-78-2 ]

* 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 [ 13362-78-2 ]
  • Downstream synthetic route of [ 13362-78-2 ]

[ 13362-78-2 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 108-89-4 ]
  • [ 872-85-5 ]
  • [ 13362-78-2 ]
YieldReaction ConditionsOperation in experiment
49% With acetic acid; lithium diisopropyl amide In tetrahydrofuran at -70℃; for 24 h; Darkness; Reflux 400μL (4.12mmol) of 4-picoline reacted with 3.0mL (4.32mmol) of LDA in THF (5mL) at −70°C. In the absence of light, 465mL (4.12mmol) of 4-piridincarboxyaldehyde was dropwise added with continuous stirring. After 24h of reflux in the presence of 10mL of acetic acid, the reaction mixture led to a yellow solution, from which a pale-yellow solid was separated by rotatory evaporation. The solid was purified employing column chromatography in analogous conditions to the ones previously mentioned (368mg, 49percent). 1H RMN (400MHz, CDCl3, δ): 8.62 (d, J=4Hz, 4H, Ar−H), 7.61 (d, J=4Hz, 4H, Ar−H), 7.55 (s, 2H, −CH=CH−).
Reference: [1] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2017, vol. 183, p. 45 - 52
[2] Journal of the American Chemical Society, 1948, vol. 70, p. 2330,2333
  • 2
  • [ 4916-57-8 ]
  • [ 13362-78-2 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 5979,5981
[2] Journal of the American Chemical Society, 1948, vol. 70, p. 2330,2333
  • 3
  • [ 108-89-4 ]
  • [ 13362-78-2 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 2330,2333
[2] Journal of the American Chemical Society, 1948, vol. 70, p. 2330,2333
  • 4
  • [ 603-35-0 ]
  • [ 15444-65-2 ]
  • [ 13362-78-2 ]
Reference: [1] Inorganic Chemistry, [2] Inorganic Chemistry, 1988, vol. 27, p. 1139 - 1145
  • 5
  • [ 925681-86-3 ]
  • [ 13362-78-2 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 122, p. 100722 - 100724
  • 6
  • [ 108-89-4 ]
  • [ 4916-57-8 ]
  • [ 5421-79-4 ]
  • [ 13362-78-2 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1986, vol. 28, p. 315 - 326
  • 7
  • [ 108-89-4 ]
  • [ 5421-79-4 ]
  • [ 13362-78-2 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1986, vol. 28, p. 315 - 326
  • 8
  • [ 108-89-4 ]
  • [ 5421-79-4 ]
  • [ 13362-78-2 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1986, vol. 28, p. 315 - 326
  • 9
  • [ 108-89-4 ]
  • [ 5421-79-4 ]
  • [ 13362-78-2 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1986, vol. 28, p. 315 - 326
  • 10
  • [ 108-89-4 ]
  • [ 5421-79-4 ]
  • [ 13362-78-2 ]
  • [ 64048-12-0 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1986, vol. 28, p. 315 - 326
  • 11
  • [ 108-89-4 ]
  • [ 4916-57-8 ]
  • [ 13362-78-2 ]
  • [ 135295-40-8 ]
  • [ 135295-44-2 ]
  • [ 135295-42-0 ]
  • [ 135295-41-9 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1991, vol. 55, # 1-4, p. 9 - 17
  • 12
  • [ 108-89-4 ]
  • [ 4916-57-8 ]
  • [ 5421-79-4 ]
  • [ 13362-78-2 ]
  • [ 64048-12-0 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1986, vol. 28, p. 315 - 326
  • 13
  • [ 13362-78-2 ]
  • [ 4916-57-8 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 2330,2333
  • 14
  • [ 67-56-1 ]
  • [ 13362-78-2 ]
  • [ 4916-57-8 ]
  • [ 73070-02-7 ]
  • [ 62415-98-9 ]
  • [ 62415-98-9 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 30, p. 3997 - 4000
[2] Tetrahedron Letters, 2013, vol. 54, # 30, p. 3997 - 4000
  • 15
  • [ 67-56-1 ]
  • [ 13362-78-2 ]
  • [ 4916-57-8 ]
  • [ 73070-02-7 ]
  • [ 62415-98-9 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 30, p. 3997 - 4000
  • 16
  • [ 13362-78-2 ]
  • [ 4916-57-8 ]
  • [ 62415-98-9 ]
  • [ 73078-76-9 ]
  • [ 14802-45-0 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 9, p. 1565 - 1573
  • 17
  • [ 13362-78-2 ]
  • [ 4916-57-8 ]
  • [ 860704-15-0 ]
  • [ 73070-02-7 ]
  • [ 62415-98-9 ]
Reference: [1] Liebigs Annalen der Chemie, 1982, # 6, p. 1183 - 1210
  • 18
  • [ 108-89-4 ]
  • [ 4916-57-8 ]
  • [ 5421-79-4 ]
  • [ 13362-78-2 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1986, vol. 28, p. 315 - 326
  • 19
  • [ 108-89-4 ]
  • [ 4916-57-8 ]
  • [ 13362-78-2 ]
  • [ 135295-40-8 ]
  • [ 135295-44-2 ]
  • [ 135295-42-0 ]
  • [ 135295-41-9 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1991, vol. 55, # 1-4, p. 9 - 17
  • 20
  • [ 108-89-4 ]
  • [ 4916-57-8 ]
  • [ 5421-79-4 ]
  • [ 13362-78-2 ]
  • [ 64048-12-0 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1986, vol. 28, p. 315 - 326
  • 21
  • [ 13362-78-2 ]
  • [ 73564-69-9 ]
Reference: [1] Dalton Transactions, 2004, # 18, p. 2935 - 2942
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