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[ CAS No. 73286-71-2 ] {[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+
Chemical Structure| 73286-71-2
Chemical Structure| 73286-71-2
Structure of 73286-71-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 73286-71-2 ]

CAS No. :73286-71-2 MDL No. :MFCD03839942
Formula : C9H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DCVICHWBECIALB-UHFFFAOYSA-N
M.W : 169.22 Pubchem ID :10844857
Synonyms :

Calculated chemistry of [ 73286-71-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.31
TPSA : 29.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.57
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 1.3
Log Po/w (SILICOS-IT) : 0.74
Consensus Log Po/w : 1.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.69
Solubility : 3.48 mg/ml ; 0.0206 mol/l
Class : Very soluble
Log S (Ali) : -1.81
Solubility : 2.61 mg/ml ; 0.0154 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.75
Solubility : 30.0 mg/ml ; 0.177 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.16

Safety of [ 73286-71-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P273-P301+P310-P305+P351+P338 UN#:2810
Hazard Statements:H227-H301-H315-H319-H335-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 73286-71-2 ]

* 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 [ 73286-71-2 ]
  • Downstream synthetic route of [ 73286-71-2 ]

[ 73286-71-2 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 201230-82-2 ]
  • [ 73286-71-2 ]
  • [ 170491-63-1 ]
  • [ 114214-69-6 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 38, p. 14306 - 14312
  • 2
  • [ 201230-82-2 ]
  • [ 73286-71-2 ]
  • [ 69610-41-9 ]
  • [ 73365-02-3 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 11, p. 2145 - 2151
  • 3
  • [ 201230-82-2 ]
  • [ 73286-71-2 ]
  • [ 73365-02-3 ]
  • [ 191347-94-1 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 15, p. 4357 - 4362
[2] Tetrahedron Letters, 2015, vol. 56, # 9, p. 1149 - 1152
  • 4
  • [ 201230-82-2 ]
  • [ 73286-71-2 ]
  • [ 69610-41-9 ]
  • [ 73365-02-3 ]
  • [ 191347-94-1 ]
Reference: [1] Tetrahedron Letters, 2015, vol. 56, # 9, p. 1149 - 1152
  • 5
  • [ 73286-71-2 ]
  • [ 73323-65-6 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 11, p. 2145 - 2151
  • 6
  • [ 73286-71-2 ]
  • [ 37784-17-1 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 11, p. 2145 - 2151
  • 7
  • [ 73286-71-2 ]
  • [ 138108-72-2 ]
Reference: [1] Journal of Organic Chemistry, 1997, vol. 62, # 13, p. 4285 - 4292
  • 8
  • [ 201230-82-2 ]
  • [ 73286-71-2 ]
  • [ 170491-63-1 ]
  • [ 114214-69-6 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 38, p. 14306 - 14312
  • 9
  • [ 201230-82-2 ]
  • [ 73286-71-2 ]
  • [ 59378-82-4 ]
  • [ 59379-02-1 ]
Reference: [1] Chemical Communications, 2004, # 6, p. 694 - 695
[2] Journal of the American Chemical Society, 2010, vol. 132, # 40, p. 14027 - 14029
[3] Organometallics, 2017, vol. 36, # 16, p. 3142 - 3151
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