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[ CAS No. 40817-08-1 ] {[proInfo.proName]}

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Chemical Structure| 40817-08-1
Chemical Structure| 40817-08-1
Structure of 40817-08-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 40817-08-1 ]

CAS No. :40817-08-1 MDL No. :MFCD00036350
Formula : C18H19N Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 249.35 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 40817-08-1 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.28
Num. rotatable bonds : 5
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 80.79
TPSA : 23.79 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) : -3.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.43
Log Po/w (XLOGP3) : 5.42
Log Po/w (WLOGP) : 4.96
Log Po/w (MLOGP) : 4.25
Log Po/w (SILICOS-IT) : 5.49
Consensus Log Po/w : 4.71

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.94
Solubility : 0.00288 mg/ml ; 0.0000115 mol/l
Class : Moderately soluble
Log S (Ali) : -5.68
Solubility : 0.000527 mg/ml ; 0.00000211 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.01
Solubility : 0.0000243 mg/ml ; 0.0000000973 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.23

Safety of [ 40817-08-1 ]

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 [ 40817-08-1 ]

* 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 [ 40817-08-1 ]
  • Downstream synthetic route of [ 40817-08-1 ]

[ 40817-08-1 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 63619-59-0 ]
  • [ 40817-08-1 ]
YieldReaction ConditionsOperation in experiment
80%
Stage #1: With iodine; magnesium In tetrahydrofuran at 70℃;
Stage #2: With N,N-dimethyl-formamide In tetrahydrofuran at 0℃; for 2 h;
Stage #3: With ammonia; iodine In tetrahydrofuran; water at 20℃; for 2 h;
General procedure: To a flask containing Mg turnings (0.29 g, 12 mmol) was added1-bromo-4-methylbenzene (1.37 g, 8.0 mmol) in THF (8 mL) at room temperature. After being stirred for 2 h, DMF (1.3 mL,12 mmol) was added to the reaction mixture. The obtained mixturewas stirred for 2 h at 0 ° C. Then, aq NH3 (7 mL, 28-30percent) and I2 (4.06 g, 16 mmol) were added to the reaction mixture. After beingstirred for 2 h at room temperature, the reaction mixture waspoured into satd aq Na2SO3 solution and was extracted with CHCl3 (3*30 mL). The organic layer was dried over Na2SO4 and filtered.After removal of the solvent, the residue was purified by shortcolumn chromatography on silica gel (eluent: hexane/ethylacetate=9:1, v/v) to provide pure 4-methyl-1-benzonitrile (0.77 g) in 82percent yield.
Reference: [1] Tetrahedron, 2013, vol. 69, # 5, p. 1462 - 1469
  • 2
  • [ 623-00-7 ]
  • [ 159259-35-5 ]
  • [ 40817-08-1 ]
Reference: [1] Tetrahedron, 1994, vol. 50, # 28, p. 8301 - 8316
  • 3
  • [ 5807-02-3 ]
  • [ 40817-08-1 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 17, p. 4428 - 4431
  • 4
  • [ 63619-59-0 ]
  • [ 68-12-2 ]
  • [ 40817-08-1 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 5, p. 958 - 964
  • 5
  • [ 623-00-7 ]
  • [ 121219-12-3 ]
  • [ 40817-08-1 ]
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 21, p. 10568 - 10580
  • 6
  • [ 51554-95-1 ]
  • [ 40817-08-1 ]
Reference: [1] Tetrahedron, 1994, vol. 50, # 28, p. 8301 - 8316
  • 7
  • [ 7308-55-6 ]
  • [ 40817-08-1 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 17, p. 4428 - 4431
  • 8
  • [ 544-92-3 ]
  • [ 69971-79-5 ]
  • [ 40817-08-1 ]
Reference: [1] Molecular crystals and liquid crystals, 1980, vol. 58, # 3-4, p. 251 - 259
  • 9
  • [ 3058-39-7 ]
  • [ 121219-12-3 ]
  • [ 40817-08-1 ]
Reference: [1] Chemistry - A European Journal, 2010, vol. 16, # 37, p. 11311 - 11319
  • 10
  • [ 80563-32-2 ]
  • [ 40817-08-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 1187 - 1191[2] Zhurnal Organicheskoi Khimii, 1984, vol. 20, # 6, p. 1305 - 1310
  • 11
  • [ 42916-73-4 ]
  • [ 40817-08-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 1187 - 1191[2] Zhurnal Organicheskoi Khimii, 1984, vol. 20, # 6, p. 1305 - 1310
[3] Molecular crystals and liquid crystals, 1980, vol. 58, # 3-4, p. 251 - 259
  • 12
  • [ 7116-96-3 ]
  • [ 40817-08-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 1187 - 1191[2] Zhurnal Organicheskoi Khimii, 1984, vol. 20, # 6, p. 1305 - 1310
[3] Molecular crystals and liquid crystals, 1980, vol. 58, # 3-4, p. 251 - 259
  • 13
  • [ 92-52-4 ]
  • [ 40817-08-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 1187 - 1191[2] Zhurnal Organicheskoi Khimii, 1984, vol. 20, # 6, p. 1305 - 1310
  • 14
  • [ 638-29-9 ]
  • [ 40817-08-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 1187 - 1191[2] Zhurnal Organicheskoi Khimii, 1984, vol. 20, # 6, p. 1305 - 1310
  • 15
  • [ 33228-44-3 ]
  • [ 40817-08-1 ]
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 21, p. 10568 - 10580
  • 16
  • [ 40817-08-1 ]
  • [ 59662-47-4 ]
Reference: [1] Helvetica Chimica Acta, 1983, vol. 66, # 6, p. 1850 - 1859
[2] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2000, vol. 55, # 7, p. 567 - 575
[3] Chem.Abstr., 1976, vol. 85, # 46219,
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