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[ CAS No. 2162-74-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 2162-74-5
Chemical Structure| 2162-74-5
Chemical Structure| 2162-74-5
Structure of 2162-74-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 2162-74-5 ]

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Product Details of [ 2162-74-5 ]

CAS No. :2162-74-5 MDL No. :MFCD00082211
Formula : C25H34N2 Boiling Point : -
Linear Structure Formula :- InChI Key :XLDBGFGREOMWSL-UHFFFAOYSA-N
M.W : 362.55 Pubchem ID :75100
Synonyms :

Calculated chemistry of [ 2162-74-5 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.48
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 120.39
TPSA : 24.72 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.78
Log Po/w (XLOGP3) : 9.07
Log Po/w (WLOGP) : 8.32
Log Po/w (MLOGP) : 6.13
Log Po/w (SILICOS-IT) : 8.38
Consensus Log Po/w : 7.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.73
Solubility : 0.00000668 mg/ml ; 0.0000000184 mol/l
Class : Poorly soluble
Log S (Ali) : -9.48
Solubility : 0.000000119 mg/ml ; 0.0000000003 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.3
Solubility : 0.00000183 mg/ml ; 0.0000000051 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.05

Safety of [ 2162-74-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P301+P310+P330-P405 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2162-74-5 ]

* 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 [ 2162-74-5 ]
  • Downstream synthetic route of [ 2162-74-5 ]

[ 2162-74-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 25348-97-4 ]
  • [ 2162-74-5 ]
YieldReaction ConditionsOperation in experiment
65% With iodine; triethylamine In ethyl acetate at 20℃; for 2.5 h; Inert atmosphere To a stirring solution of DippN(H)C(S)N(H)Dipp (7.93g, 20.0mmol) and NEt3 (5.58mL, 40.0mmol) in ethyl acetate (100mL) was added I2 (5.58g, 22.0mmol) in portions over 30min. The mixture was stirred for 2h at room temperature then filtered to give a brown solution. Volatiles were removed under reduced pressure to give a brown solid. The solid was extracted with pentane (4×50mL), filtered through a silica plug and the resultant brown solution added to activated Cu (3.00g, 48.0mmol). The mixture was stirred for 16h at room temperature to give a black suspension. The suspension was filtered through silica to give a colourless solution. Volatiles were removed under reduced pressure and the resultant solid was dried in vacuo to afford 12 as a colourless crystalline solid. Yield: 4.74g (65percent). The 1H NMR spectrum was consistent with that reported by Cowley et al. [24].
Reference: [1] Synlett, 2009, # 4, p. 607 - 610
[2] New Journal of Chemistry, 2016, vol. 40, # 9, p. 7627 - 7636
[3] Dalton Transactions, 2008, # 33, p. 4419 - 4423
[4] Polyhedron, 2016, vol. 116, p. 64 - 75
[5] European Journal of Inorganic Chemistry, 2014, # 9, p. 1446 - 1453
[6] European Journal of Inorganic Chemistry, 2014, vol. 2014, # 9, p. 1446 - 1453
  • 2
  • [ 28178-42-9 ]
  • [ 2162-74-5 ]
Reference: [1] Liebigs Annalen der Chemie, 1984, # 1, p. 85 - 97
[2] Angewandte Chemie, 1962, vol. 74, p. 801 - 806
  • 3
  • [ 7564-51-4 ]
  • [ 28178-42-9 ]
  • [ 2162-74-5 ]
Reference: [1] Patent: US6242623, 2001, B1,
  • 4
  • [ 24544-04-5 ]
  • [ 2162-74-5 ]
Reference: [1] European Journal of Inorganic Chemistry, 2014, # 9, p. 1446 - 1453
[2] European Journal of Inorganic Chemistry, 2014, vol. 2014, # 9, p. 1446 - 1453
  • 5
  • [ 201230-82-2 ]
  • [ 2162-74-5 ]
Reference: [1] Inorganic Chemistry, 2017, vol. 56, # 14, p. 8278 - 8286
  • 6
  • [ 136551-45-6 ]
  • [ 2162-74-5 ]
Reference: [1] Inorganic Chemistry, 2017, vol. 56, # 14, p. 8278 - 8286
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