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[ CAS No. 17061-62-0 ] {[proInfo.proName]}

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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| 17061-62-0
Chemical Structure| 17061-62-0
Structure of 17061-62-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 17061-62-0 ]

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Alternatived Products of [ 17061-62-0 ]

Product Details of [ 17061-62-0 ]

CAS No. :17061-62-0 MDL No. :MFCD00277836
Formula : C16H19NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HBKPDEWGANZHJO-UHFFFAOYSA-N
M.W : 257.33 Pubchem ID :714952
Synonyms :

Calculated chemistry of [ 17061-62-0 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.25
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.49
TPSA : 30.49 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) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.16
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 3.49
Consensus Log Po/w : 2.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.153 mg/ml ; 0.000593 mol/l
Class : Soluble
Log S (Ali) : -3.02
Solubility : 0.243 mg/ml ; 0.000945 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.04
Solubility : 0.000237 mg/ml ; 0.000000923 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.38

Safety of [ 17061-62-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P301+P330+P331-P305+P351+P338-P310-P303+P361+P353 UN#:3259
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 17061-62-0 ]

* 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 [ 17061-62-0 ]
  • Downstream synthetic route of [ 17061-62-0 ]

[ 17061-62-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 108-86-1 ]
  • [ 17061-62-0 ]
  • [ 20440-94-2 ]
Reference: [1] Journal of Physical Chemistry A, 2015, vol. 119, # 22, p. 5676 - 5684
  • 2
  • [ 17061-62-0 ]
  • [ 854391-95-0 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 69, p. 9917 - 9920
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