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[ CAS No. 267401-33-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 267401-33-2
Chemical Structure| 267401-33-2
Chemical Structure| 267401-33-2
Structure of 267401-33-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 267401-33-2 ]

CAS No. :267401-33-2 MDL No. :MFCD21364763
Formula : C11H12FNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :HBKHMUVRKAWKKJ-LLVKDONJSA-N
M.W : 225.22 Pubchem ID :56592966
Synonyms :

Calculated chemistry of [ 267401-33-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.25
TPSA : 66.4 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) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 1.45

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.96
Solubility : 2.5 mg/ml ; 0.0111 mol/l
Class : Very soluble
Log S (Ali) : -2.11
Solubility : 1.76 mg/ml ; 0.0078 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.296 mg/ml ; 0.00132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 267401-33-2 ]

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 [ 267401-33-2 ]

* 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 [ 267401-33-2 ]
  • Downstream synthetic route of [ 267401-33-2 ]

[ 267401-33-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 267401-31-0 ]
  • [ 267401-33-2 ]
Reference: [1] Journal of Organometallic Chemistry, 2000, vol. 598, # 1, p. 116 - 126
  • 2
  • [ 445-27-2 ]
  • [ 267401-33-2 ]
Reference: [1] Journal of Organometallic Chemistry, 2000, vol. 598, # 1, p. 116 - 126
  • 3
  • [ 320-58-1 ]
  • [ 267401-33-2 ]
Reference: [1] Journal of Organometallic Chemistry, 2000, vol. 598, # 1, p. 116 - 126
  • 4
  • [ 7248-25-1 ]
  • [ 267401-33-2 ]
Reference: [1] Journal of Organometallic Chemistry, 2000, vol. 598, # 1, p. 116 - 126
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