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[ CAS No. 50919-06-7 ] {[proInfo.proName]}

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Chemical Structure| 50919-06-7
Chemical Structure| 50919-06-7
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Product Details of [ 50919-06-7 ]

CAS No. :50919-06-7 MDL No. :MFCD00002887
Formula : C8H9FO Boiling Point : -
Linear Structure Formula :- InChI Key :HNIGZVZDWCTFPR-UHFFFAOYSA-N
M.W : 140.16 Pubchem ID :2733296
Synonyms :

Calculated chemistry of [ 50919-06-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.33
TPSA : 20.23 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 1.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.31 mg/ml ; 0.00935 mol/l
Class : Soluble
Log S (Ali) : -1.64
Solubility : 3.24 mg/ml ; 0.0231 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.183 mg/ml ; 0.00131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 50919-06-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 50919-06-7 ]

* 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 [ 50919-06-7 ]
  • Downstream synthetic route of [ 50919-06-7 ]

[ 50919-06-7 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 50919-06-7 ]
  • [ 1643-26-1 ]
Reference: [1] Tetrahedron Asymmetry, 2001, vol. 12, # 4, p. 585 - 596
[2] Patent: US2008/255230, 2008, A1,
  • 2
  • [ 766-49-4 ]
  • [ 50919-06-7 ]
Reference: [1] Nature Chemistry, 2014, vol. 6, # 1, p. 22 - 27
[2] Journal of the American Chemical Society, 2012, vol. 134, # 42, p. 17376 - 17379,4
[3] Journal of the American Chemical Society, 2012, vol. 134, # 42, p. 17376 - 17379
[4] Journal of the American Chemical Society, 2014, vol. 136, # 19, p. 7058 - 7067
  • 3
  • [ 451-82-1 ]
  • [ 50919-06-7 ]
Reference: [1] Advanced Synthesis and Catalysis, 2003, vol. 345, # 1-2, p. 185 - 189
[2] Patent: US6342501, 2002, B1, . Location in patent: Scheme 2
[3] Tetrahedron Asymmetry, 2001, vol. 12, # 4, p. 585 - 596
[4] Tetrahedron Letters, 1999, vol. 40, # 38, p. 6899 - 6901
[5] Patent: US2004/214822, 2004, A1, . Location in patent: Page 11
[6] Patent: JP2005/504742, 2005, A, . Location in patent: Page/Page column 30
[7] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 2, p. 131 - 134
[8] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 14, p. 3719 - 3735
  • 4
  • [ 394-46-7 ]
  • [ 50919-06-7 ]
  • [ 171032-87-4 ]
  • [ 162427-79-4 ]
Reference: [1] Chemistry - A European Journal, 1999, vol. 5, # 4, p. 1320 - 1330
[2] Chemistry - A European Journal, 1999, vol. 5, # 4, p. 1320 - 1330
[3] Angewandte Chemie - International Edition, 2001, vol. 40, # 7, p. 1235 - 1238
[4] Angewandte Chemie - International Edition, 2008, vol. 47, # 5, p. 894 - 897
  • 5
  • [ 57486-67-6 ]
  • [ 50919-06-7 ]
Reference: [1] Patent: WO2010/127855, 2010, A1, . Location in patent: Page/Page column 127; 128
[2] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 14, p. 3719 - 3735
  • 6
  • [ 451-82-1 ]
  • [ 50919-06-7 ]
Reference: [1] Patent: US2003/144139, 2003, A1,
  • 7
  • [ 394-46-7 ]
  • [ 50919-06-7 ]
Reference: [1] ACS Catalysis, 2017, vol. 7, # 8, p. 5225 - 5233
  • 8
  • [ 584-74-7 ]
  • [ 50919-06-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 5, p. 925 - 931
  • 9
  • [ 766-49-4 ]
  • [ 50919-06-7 ]
  • [ 75321-85-6 ]
Reference: [1] Nature Chemistry, 2014, vol. 6, # 1, p. 22 - 27
  • 10
  • [ 394-46-7 ]
  • [ 445-26-1 ]
  • [ 50919-06-7 ]
Reference: [1] Journal of Fluorine Chemistry, 2006, vol. 127, # 9, p. 1252 - 1255
  • 11
  • [ 50919-06-7 ]
  • [ 91319-54-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 5, p. 925 - 931
[2] Tetrahedron Asymmetry, 2001, vol. 12, # 4, p. 585 - 596
[3] Patent: US5872118, 1999, A,
[4] Patent: US2004/214822, 2004, A1, . Location in patent: Page 11
[5] Patent: JP2005/504742, 2005, A, . Location in patent: Page/Page column 30
[6] Advanced Synthesis and Catalysis, 2015, vol. 357, # 6, p. 1136 - 1142
  • 12
  • [ 50919-06-7 ]
  • [ 91319-54-9 ]
Reference: [1] Patent: US6124284, 2000, A,
  • 13
  • [ 50919-06-7 ]
  • [ 52721-69-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 25, p. 4929 - 4936
  • 14
  • [ 394-46-7 ]
  • [ 50919-06-7 ]
  • [ 171032-87-4 ]
  • [ 162427-79-4 ]
Reference: [1] Chemistry - A European Journal, 1999, vol. 5, # 4, p. 1320 - 1330
[2] Chemistry - A European Journal, 1999, vol. 5, # 4, p. 1320 - 1330
[3] Angewandte Chemie - International Edition, 2001, vol. 40, # 7, p. 1235 - 1238
[4] Angewandte Chemie - International Edition, 2008, vol. 47, # 5, p. 894 - 897
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