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[ CAS No. 366-49-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 366-49-4
Chemical Structure| 366-49-4
Chemical Structure| 366-49-4
Structure of 366-49-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 366-49-4 ]

CAS No. :366-49-4 MDL No. :MFCD00045064
Formula : C9H10FNO Boiling Point : -
Linear Structure Formula :- InChI Key :OSXGBILCTZUOGO-UHFFFAOYSA-N
M.W : 167.18 Pubchem ID :3523118
Synonyms :

Calculated chemistry of [ 366-49-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.68
TPSA : 29.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 2.32
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 1.98 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (Ali) : -1.5
Solubility : 5.28 mg/ml ; 0.0316 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.0601 mg/ml ; 0.00036 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 366-49-4 ]

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 [ 366-49-4 ]

* 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 [ 366-49-4 ]
  • Downstream synthetic route of [ 366-49-4 ]

[ 366-49-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 366-49-4 ]
  • [ 446-32-2 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 439
  • 2
  • [ 366-49-4 ]
  • [ 633327-51-2 ]
Reference: [1] Patent: WO2016/4105, 2016, A1,
  • 3
  • [ 366-49-4 ]
  • [ 105391-70-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 1, p. 447 - 458
[2] Patent: WO2017/24021, 2017, A1,
[3] Patent: WO2017/24013, 2017, A1,
[4] Patent: WO2017/24010, 2017, A1,
[5] Patent: WO2017/23986, 2017, A1,
[6] Patent: US2016/75701, 2016, A1,
[7] Patent: US2016/90380, 2016, A1,
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