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[ CAS No. 1014-81-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1014-81-9
Chemical Structure| 1014-81-9
Chemical Structure| 1014-81-9
Structure of 1014-81-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1014-81-9 ]

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Product Details of [ 1014-81-9 ]

CAS No. :1014-81-9 MDL No. :MFCD00041501
Formula : C8H5F3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :OKPFIWIMBJNFSE-UHFFFAOYSA-N
M.W : 206.12 Pubchem ID :66096
Synonyms :

Calculated chemistry of [ 1014-81-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.08
TPSA : 46.53 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) : -5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 3.23
Log Po/w (WLOGP) : 3.54
Log Po/w (MLOGP) : 1.79
Log Po/w (SILICOS-IT) : 1.81
Consensus Log Po/w : 2.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.11 mg/ml ; 0.000535 mol/l
Class : Soluble
Log S (Ali) : -3.88
Solubility : 0.0272 mg/ml ; 0.000132 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.813 mg/ml ; 0.00394 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 1014-81-9 ]

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 [ 1014-81-9 ]

* 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 [ 1014-81-9 ]
  • Downstream synthetic route of [ 1014-81-9 ]

[ 1014-81-9 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 65-85-0 ]
  • [ 1014-81-9 ]
  • [ 1979-29-9 ]
  • [ 330-12-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 31, p. 9645 - 9649[2] Angew. Chem., 2018, vol. 130, p. 9793 - 9797,5
  • 2
  • [ 65-85-0 ]
  • [ 1014-81-9 ]
  • [ 1979-29-9 ]
  • [ 330-12-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6
  • 3
  • [ 65-85-0 ]
  • [ 1014-81-9 ]
  • [ 1979-29-9 ]
  • [ 330-12-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13795 - 13799[2] Angew. Chem., 2018, vol. 130, # 42, p. 13991 - 13995,5
  • 4
  • [ 124-38-9 ]
  • [ 2252-44-0 ]
  • [ 1014-81-9 ]
Reference: [1] European Journal of Organic Chemistry, 2001, # 4, p. 691 - 695
  • 5
  • [ 65-85-0 ]
  • [ 1014-81-9 ]
  • [ 1979-29-9 ]
  • [ 330-12-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 31, p. 9645 - 9649[2] Angew. Chem., 2018, vol. 130, p. 9793 - 9797,5
  • 6
  • [ 65-85-0 ]
  • [ 1014-81-9 ]
  • [ 1979-29-9 ]
  • [ 330-12-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6
  • 7
  • [ 65-85-0 ]
  • [ 1014-81-9 ]
  • [ 1979-29-9 ]
  • [ 330-12-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13795 - 13799[2] Angew. Chem., 2018, vol. 130, # 42, p. 13991 - 13995,5
  • 8
  • [ 65-85-0 ]
  • [ 1014-81-9 ]
  • [ 1979-29-9 ]
  • [ 330-12-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 31, p. 9645 - 9649[2] Angew. Chem., 2018, vol. 130, p. 9793 - 9797,5
  • 9
  • [ 65-85-0 ]
  • [ 1014-81-9 ]
  • [ 1979-29-9 ]
  • [ 330-12-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6
  • 10
  • [ 65-85-0 ]
  • [ 1014-81-9 ]
  • [ 1979-29-9 ]
  • [ 330-12-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13795 - 13799[2] Angew. Chem., 2018, vol. 130, # 42, p. 13991 - 13995,5
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