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[ CAS No. 443-86-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 443-86-7
Chemical Structure| 443-86-7
Chemical Structure| 443-86-7
Structure of 443-86-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 443-86-7 ]

CAS No. :443-86-7 MDL No. :MFCD00007760
Formula : C7H8FN Boiling Point : -
Linear Structure Formula :- InChI Key :SLDLVGFPFFLYBM-UHFFFAOYSA-N
M.W : 125.14 Pubchem ID :285553
Synonyms :

Calculated chemistry of [ 443-86-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.77
TPSA : 26.02 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) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 2.24
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 0.814 mg/ml ; 0.00651 mol/l
Class : Soluble
Log S (Ali) : -1.87
Solubility : 1.68 mg/ml ; 0.0134 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.66
Solubility : 0.273 mg/ml ; 0.00218 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 443-86-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 443-86-7 ]

* 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 [ 443-86-7 ]
  • Downstream synthetic route of [ 443-86-7 ]

[ 443-86-7 ] Synthesis Path-Upstream   1~20

  • 1
  • [ 443-86-7 ]
  • [ 341-23-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 11, p. 3177 - 3180
  • 2
  • [ 443-86-7 ]
  • [ 443-84-5 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1960, vol. 69, p. 312 - 322
  • 3
  • [ 443-86-7 ]
  • [ 443-84-5 ]
  • [ 443-87-8 ]
Reference: [1] Chemische Berichte, 1936, vol. 69, p. 2253,2255
  • 4
  • [ 372-19-0 ]
  • [ 593-53-3 ]
  • [ 443-86-7 ]
  • [ 367-29-3 ]
  • [ 452-77-7 ]
Reference: [1] Journal of the American Chemical Society, 1985, vol. 107, p. 1556 - 1561
  • 5
  • [ 769-10-8 ]
  • [ 443-86-7 ]
Reference: [1] Chemische Berichte, 1936, vol. 69, p. 2253,2255
[2] Journal of the American Chemical Society, 1960, vol. 82, p. 99 - 104
[3] The Journal of pharmacy and pharmacology, 1962, vol. 14, p. 587 - 596
[4] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 11, p. 3177 - 3180
  • 6
  • [ 603-83-8 ]
  • [ 443-86-7 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1960, vol. 69, p. 312 - 322
[2] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 11, p. 3177 - 3180
[3] Journal of the American Chemical Society, 1960, vol. 82, p. 99 - 104
  • 7
  • [ 699-90-1 ]
  • [ 443-86-7 ]
Reference: [1] Journal of the American Chemical Society, 1966, vol. 88, # 16, p. 3819 - 3824
  • 8
  • [ 606-20-2 ]
  • [ 443-86-7 ]
Reference: [1] Journal of the American Chemical Society, 1960, vol. 82, p. 99 - 104
  • 9
  • [ 19406-51-0 ]
  • [ 443-86-7 ]
Reference: [1] Journal of the American Chemical Society, 1960, vol. 82, p. 99 - 104
  • 10
  • [ 329927-16-4 ]
  • [ 124-38-9 ]
  • [ 194804-84-7 ]
  • [ 443-86-7 ]
Reference: [1] Organic Process Research and Development, 2012, vol. 16, # 4, p. 561 - 566
  • 11
  • [ 443-86-7 ]
  • [ 697-73-4 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1960, vol. 69, p. 312 - 322
  • 12
  • [ 443-86-7 ]
  • [ 654-01-3 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1960, vol. 69, p. 312 - 322
  • 13
  • [ 372-19-0 ]
  • [ 593-53-3 ]
  • [ 443-86-7 ]
  • [ 367-29-3 ]
  • [ 452-77-7 ]
Reference: [1] Journal of the American Chemical Society, 1985, vol. 107, p. 1556 - 1561
  • 14
  • [ 372-19-0 ]
  • [ 593-53-3 ]
  • [ 443-86-7 ]
  • [ 367-29-3 ]
  • [ 452-77-7 ]
Reference: [1] Journal of the American Chemical Society, 1985, vol. 107, p. 1556 - 1561
  • 15
  • [ 443-86-7 ]
  • [ 443-84-5 ]
  • [ 443-87-8 ]
Reference: [1] Chemische Berichte, 1936, vol. 69, p. 2253,2255
  • 16
  • [ 443-86-7 ]
  • [ 443-85-6 ]
Reference: [1] Journal of the Indian Chemical Society, 1944, vol. 21, p. 112,114
  • 17
  • [ 443-86-7 ]
  • [ 129833-28-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 1, p. 217 - 222
  • 18
  • [ 443-86-7 ]
  • [ 138343-94-9 ]
Reference: [1] Synthesis, 1991, # 10, p. 871 - 878
  • 19
  • [ 443-86-7 ]
  • [ 485832-96-0 ]
Reference: [1] Patent: WO2007/115947, 2007, A1,
  • 20
  • [ 443-86-7 ]
  • [ 1082041-85-7 ]
Reference: [1] Patent: US2012/71535, 2012, A1,
[2] Patent: WO2013/142266, 2013, A1,
[3] Patent: US2016/347717, 2016, A1,
[4] Patent: WO2017/24021, 2017, A1,
[5] Patent: WO2017/24013, 2017, A1,
[6] Patent: WO2017/24010, 2017, A1,
[7] Patent: WO2017/23986, 2017, A1,
[8] Patent: US2016/90380, 2016, A1,
[9] Patent: WO2018/130853, 2018, A1,
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