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[ CAS No. 614-19-7 ] {[proInfo.proName]}

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Chemical Structure| 614-19-7
Chemical Structure| 614-19-7
Structure of 614-19-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 614-19-7 ]

CAS No. :614-19-7 MDL No. :MFCD00008064
Formula : C9H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UJOYFRCOTPUKAK-UHFFFAOYSA-N
M.W : 165.19 Pubchem ID :69189
Synonyms :

Calculated chemistry of [ 614-19-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.5
TPSA : 63.32 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) : -8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.05
Log Po/w (XLOGP3) : -1.4
Log Po/w (WLOGP) : 0.84
Log Po/w (MLOGP) : 1.1
Log Po/w (SILICOS-IT) : 0.86
Consensus Log Po/w : 0.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.15
Solubility : 116.0 mg/ml ; 0.701 mol/l
Class : Very soluble
Log S (Ali) : 0.57
Solubility : 616.0 mg/ml ; 3.73 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.86
Solubility : 2.3 mg/ml ; 0.0139 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 614-19-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 614-19-7 ]

* 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 [ 614-19-7 ]
  • Downstream synthetic route of [ 614-19-7 ]

[ 614-19-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 614-19-7 ]
  • [ 83649-48-3 ]
Reference: [1] Journal of the American Chemical Society, 2010, vol. 132, # 2, p. 464 - 465
  • 2
  • [ 614-19-7 ]
  • [ 28920-43-6 ]
  • [ 220498-02-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 13, p. 6580 - 6588
  • 3
  • [ 614-19-7 ]
  • [ 82911-69-1 ]
  • [ 209252-15-3 ]
Reference: [1] Journal of Physical Organic Chemistry, 2008, vol. 21, # 5, p. 349 - 358
  • 4
  • [ 614-19-7 ]
  • [ 170564-98-4 ]
Reference: [1] European Journal of Organic Chemistry, 2013, # 3, p. 557 - 565
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