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[ CAS No. 1077-01-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1077-01-6
Chemical Structure| 1077-01-6
Chemical Structure| 1077-01-6
Structure of 1077-01-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1077-01-6 ]

CAS No. :1077-01-6 MDL No. :MFCD00236323
Formula : C7H4F4O Boiling Point : -
Linear Structure Formula :- InChI Key :AUKDFDQPJWJEDH-UHFFFAOYSA-N
M.W : 180.10 Pubchem ID :2777286
Synonyms :

Calculated chemistry of [ 1077-01-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.08
TPSA : 9.23 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) : -4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 3.57
Log Po/w (WLOGP) : 4.41
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 3.12

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.0648 mg/ml ; 0.00036 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.064 mg/ml ; 0.000355 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.3
Solubility : 0.0898 mg/ml ; 0.000499 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.63

Safety of [ 1077-01-6 ]

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 [ 1077-01-6 ]

* 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 [ 1077-01-6 ]
  • Downstream synthetic route of [ 1077-01-6 ]

[ 1077-01-6 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 462-06-6 ]
  • [ 2106-18-5 ]
  • [ 1077-01-6 ]
  • [ 352-67-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 31, p. 9645 - 9649[2] Angew. Chem., 2018, vol. 130, p. 9793 - 9797,5
  • 2
  • [ 462-06-6 ]
  • [ 2106-18-5 ]
  • [ 1077-01-6 ]
  • [ 352-67-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6
  • 3
  • [ 462-06-6 ]
  • [ 2106-18-5 ]
  • [ 1077-01-6 ]
  • [ 352-67-0 ]
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
  • [ 462-06-6 ]
  • [ 2106-18-5 ]
  • [ 1077-01-6 ]
  • [ 352-67-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 31, p. 9645 - 9649[2] Angew. Chem., 2018, vol. 130, p. 9793 - 9797,5
  • 5
  • [ 462-06-6 ]
  • [ 2106-18-5 ]
  • [ 1077-01-6 ]
  • [ 352-67-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6
  • 6
  • [ 462-06-6 ]
  • [ 2106-18-5 ]
  • [ 1077-01-6 ]
  • [ 352-67-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13795 - 13799[2] Angew. Chem., 2018, vol. 130, # 42, p. 13991 - 13995,5
  • 7
  • [ 372-20-3 ]
  • [ 1077-01-6 ]
Reference: [1] Journal of Fluorine Chemistry, 2017, vol. 203, p. 130 - 135
  • 8
  • [ 462-06-6 ]
  • [ 2106-18-5 ]
  • [ 1077-01-6 ]
  • [ 352-67-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 31, p. 9645 - 9649[2] Angew. Chem., 2018, vol. 130, p. 9793 - 9797,5
  • 9
  • [ 462-06-6 ]
  • [ 2106-18-5 ]
  • [ 1077-01-6 ]
  • [ 352-67-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6
  • 10
  • [ 462-06-6 ]
  • [ 2106-18-5 ]
  • [ 1077-01-6 ]
  • [ 352-67-0 ]
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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