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[ CAS No. 46331-50-4 ] {[proInfo.proName]}

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Chemical Structure| 46331-50-4
Chemical Structure| 46331-50-4
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Product Details of [ 46331-50-4 ]

CAS No. :46331-50-4 MDL No. :MFCD00272364
Formula : C9H8O5 Boiling Point : -
Linear Structure Formula :- InChI Key :POSMIIJADZKUPL-UHFFFAOYSA-N
M.W :196.16 Pubchem ID :327428
Synonyms :

Calculated chemistry of [ 46331-50-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.85
TPSA : 83.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.05
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.95
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : 1.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.28
Solubility : 1.03 mg/ml ; 0.00527 mol/l
Class : Soluble
Log S (Ali) : -3.13
Solubility : 0.146 mg/ml ; 0.000745 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.28
Solubility : 10.4 mg/ml ; 0.0528 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 46331-50-4 ]

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 [ 46331-50-4 ]

* 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 [ 46331-50-4 ]
  • Downstream synthetic route of [ 46331-50-4 ]

[ 46331-50-4 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 46331-50-4 ]
  • [ 349-60-0 ]
Reference: [1] Journal of Fluorine Chemistry, 1996, vol. 81, # 1, p. 59 - 63
  • 2
  • [ 20319-44-2 ]
  • [ 46331-50-4 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 30, p. 7361 - 7366
[2] Chemistry - A European Journal, 2014, vol. 20, # 40, p. 12790 - 12795
[3] Journal of Fluorine Chemistry, 1996, vol. 81, # 1, p. 59 - 63
[4] Macromolecules, 2012, vol. 45, # 24, p. 9707 - 9718
[5] Chemistry - A European Journal, 2005, vol. 11, # 7, p. 2196 - 2206
[6] Dalton Transactions, 2015, vol. 44, # 40, p. 17686 - 17695
[7] CrystEngComm, 2016, vol. 18, # 7, p. 1123 - 1132
[8] European Journal of Inorganic Chemistry, 2018, vol. 2018, # 11, p. 1309 - 1314
[9] Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 24, p. 3459 - 3464
[10] Tetrahedron Letters, 1998, vol. 39, # 24, p. 4317 - 4320
[11] Patent: US2003/55085, 2003, A1,
  • 3
  • [ 874-63-5 ]
  • [ 46331-50-4 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 30, p. 7671 - 7682
[2] Chemische Berichte, 1931, vol. 64, p. 2270,2276
[3] Industrial and Engineering Chemistry, Analytical Edition, 1934, vol. 6, p. 7,11
[4] Journal of the Chemical Society, 1934, p. 418,420
[5] Tetrahedron, 1964, vol. 20, p. 723 - 739
  • 4
  • [ 618-83-7 ]
  • [ 46331-50-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 24, p. 3459 - 3464
[2] Macromolecules, 2012, vol. 45, # 24, p. 9707 - 9718
[3] Chemistry - A European Journal, 2014, vol. 20, # 40, p. 12790 - 12795
  • 5
  • [ 13036-02-7 ]
  • [ 46331-50-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 24, p. 3459 - 3464
[2] Chemistry - A European Journal, 2014, vol. 20, # 40, p. 12790 - 12795
[3] Chemistry - A European Journal, 2017, vol. 23, # 30, p. 7361 - 7366
[4] European Journal of Inorganic Chemistry, 2018, vol. 2018, # 11, p. 1309 - 1314
  • 6
  • [ 20319-44-2 ]
  • [ 46331-50-4 ]
  • [ 71590-08-4 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 1, p. 83 - 92
  • 7
  • [ 618-83-7 ]
  • [ 46331-50-4 ]
  • [ 71590-08-4 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 1, p. 83 - 92
  • 8
  • [ 13036-02-7 ]
  • [ 46331-50-4 ]
  • [ 71590-08-4 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 1, p. 83 - 92
  • 9
  • [ 21573-37-5 ]
  • [ 46331-50-4 ]
Reference: [1] Chemische Berichte, 1931, vol. 64, p. 2270,2276
[2] Industrial and Engineering Chemistry, Analytical Edition, 1934, vol. 6, p. 7,11
[3] Journal of the Chemical Society, 1934, p. 418,420
  • 10
  • [ 67-71-0 ]
  • [ 618-83-7 ]
  • [ 46331-50-4 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1987, vol. 35, # 8, p. 3453 - 3459
  • 11
  • [ 20319-44-2 ]
  • [ 46331-50-4 ]
  • [ 71590-08-4 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 1, p. 83 - 92
  • 12
  • [ 618-83-7 ]
  • [ 46331-50-4 ]
  • [ 71590-08-4 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 1, p. 83 - 92
  • 13
  • [ 13036-02-7 ]
  • [ 46331-50-4 ]
  • [ 71590-08-4 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 1, p. 83 - 92
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