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[ CAS No. 116783-26-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 116783-26-7
Chemical Structure| 116783-26-7
Structure of 116783-26-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 116783-26-7 ]

CAS No. :116783-26-7 MDL No. :MFCD03701463
Formula : C8H17NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :AKVBCGQVQXPRLD-ZETCQYMHSA-N
M.W : 159.23 Pubchem ID :1549365
Synonyms :

Calculated chemistry of [ 116783-26-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.05
TPSA : 63.32 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) : -7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : -0.46
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : -1.14
Log Po/w (SILICOS-IT) : 0.84
Consensus Log Po/w : 0.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.14
Solubility : 115.0 mg/ml ; 0.722 mol/l
Class : Very soluble
Log S (Ali) : -0.4
Solubility : 62.9 mg/ml ; 0.395 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.34
Solubility : 7.24 mg/ml ; 0.0455 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 116783-26-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 116783-26-7 ]

* 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 [ 116783-26-7 ]
  • Downstream synthetic route of [ 116783-26-7 ]

[ 116783-26-7 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 638-45-9 ]
  • [ 56-40-6 ]
  • [ 106819-03-8 ]
  • [ 116783-26-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2001, vol. 40, # 10, p. 1948 - 1951
  • 2
  • [ 119817-31-1 ]
  • [ 116783-26-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2004, vol. 2, # 24, p. 3584 - 3587
  • 3
  • [ 328-51-8 ]
  • [ 106819-03-8 ]
  • [ 116783-26-7 ]
Reference: [1] Journal of the American Chemical Society, 2006, vol. 128, # 33, p. 10923 - 10929
[2] Organic Letters, 2016, vol. 18, # 15, p. 3658 - 3661
  • 4
  • [ 834898-09-8 ]
  • [ 116783-26-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2004, vol. 2, # 24, p. 3584 - 3587
  • 5
  • [ 106749-00-2 ]
  • [ 116783-26-7 ]
Reference: [1] Tetrahedron Letters, 1986, vol. 27, # 7, p. 831 - 834
  • 6
  • [ 106749-07-9 ]
  • [ 116783-26-7 ]
Reference: [1] Tetrahedron Letters, 1986, vol. 27, # 7, p. 831 - 834
  • 7
  • [ 644-90-6 ]
  • [ 116783-26-7 ]
Reference: [1] ChemCatChem, 2013, vol. 5, # 12, p. 3538 - 3542
  • 8
  • [ 328-51-8 ]
  • [ 116783-26-7 ]
Reference: [1] ChemCatChem, 2013, vol. 5, # 12, p. 3538 - 3542
  • 9
  • [ 644-90-6 ]
  • [ 106819-03-8 ]
  • [ 116783-26-7 ]
Reference: [1] Journal of the American Chemical Society, 1988, vol. 110, # 2, p. 561 - 567
  • 10
  • [ 6294-94-6 ]
  • [ 116783-26-7 ]
Reference: [1] Chemical and pharmaceutical bulletin, 1962, vol. 10, p. 827 - 830
  • 11
  • [ 90977-20-1 ]
  • [ 116783-26-7 ]
Reference: [1] Chemical and pharmaceutical bulletin, 1962, vol. 10, p. 1154 - 1157
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