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[ CAS No. 22795-99-9 ] {[proInfo.proName]}

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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 22795-99-9
Chemical Structure| 22795-99-9
Chemical Structure| 22795-99-9
Structure of 22795-99-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22795-99-9 ]

CAS No. :22795-99-9 MDL No. :MFCD00191371
Formula : C7H16N2 Boiling Point : -
Linear Structure Formula :- InChI Key :UNRBEYYLYRXYCG-ZETCQYMHSA-N
M.W :128.22 Pubchem ID :643457
Synonyms :

Calculated chemistry of [ 22795-99-9 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.17
TPSA : 29.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 0.24
Log Po/w (WLOGP) : 0.05
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 0.57
Consensus Log Po/w : 0.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.65
Solubility : 28.4 mg/ml ; 0.222 mol/l
Class : Very soluble
Log S (Ali) : -0.41
Solubility : 49.3 mg/ml ; 0.385 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.89
Solubility : 16.4 mg/ml ; 0.128 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 22795-99-9 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P210-P302+P352-P305+P351+P338 UN#:2733
Hazard Statements:H226-H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 22795-99-9 ]

* 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 [ 22795-99-9 ]
  • Downstream synthetic route of [ 22795-99-9 ]

[ 22795-99-9 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 66158-71-2 ]
  • [ 22795-99-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 5, p. 1612 - 1624
  • 2
  • [ 114812-34-9 ]
  • [ 22795-99-9 ]
Reference: [1] Acta Chemica Scandinavica, 1989, vol. 43, # 7, p. 660 - 664
[2] Chemical Communications, 2013, vol. 49, # 77, p. 8686 - 8688
[3] Inorganic Chemistry, 2016, vol. 55, # 15, p. 7356 - 7372
  • 3
  • [ 66158-68-7 ]
  • [ 22795-99-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 5, p. 1612 - 1624
  • 4
  • [ 66158-70-1 ]
  • [ 22795-99-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 5, p. 1612 - 1624
  • 5
  • [ 23356-96-9 ]
  • [ 22795-99-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 5, p. 1612 - 1624
  • 6
  • [ 7531-52-4 ]
  • [ 22795-99-9 ]
Reference: [1] Chemical Communications, 2013, vol. 49, # 77, p. 8686 - 8688
[2] Inorganic Chemistry, 2016, vol. 55, # 15, p. 7356 - 7372
  • 7
  • [ 938-54-5 ]
  • [ 22795-99-9 ]
Reference: [1] Acta Chemica Scandinavica, 1989, vol. 43, # 7, p. 660 - 664
  • 8
  • [ 147-85-3 ]
  • [ 22795-99-9 ]
Reference: [1] Acta Chemica Scandinavica, 1989, vol. 43, # 7, p. 660 - 664
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