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[ CAS No. 59483-84-0 ] {[proInfo.proName]}

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Chemical Structure| 59483-84-0
Chemical Structure| 59483-84-0
Structure of 59483-84-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 59483-84-0 ]

CAS No. :59483-84-0 MDL No. :MFCD00368353
Formula : C13F10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :IOVVFSGCNWQFQT-UHFFFAOYSA-N
M.W : 394.12 Pubchem ID :2734833
Synonyms :

Calculated chemistry of [ 59483-84-0 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 13.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.12
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.87
Log Po/w (XLOGP3) : 4.64
Log Po/w (WLOGP) : 8.86
Log Po/w (MLOGP) : 6.87
Log Po/w (SILICOS-IT) : 6.76
Consensus Log Po/w : 6.0

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.28
Solubility : 0.00205 mg/ml ; 0.0000052 mol/l
Class : Moderately soluble
Log S (Ali) : -5.11
Solubility : 0.00304 mg/ml ; 0.00000772 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.06
Solubility : 0.000034 mg/ml ; 0.0000000863 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.6

Safety of [ 59483-84-0 ]

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 [ 59483-84-0 ]

* 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 [ 59483-84-0 ]
  • Downstream synthetic route of [ 59483-84-0 ]

[ 59483-84-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 56-23-5 ]
  • [ 771-61-9 ]
  • [ 59483-84-0 ]
  • [ 6161-53-1 ]
  • [ 120650-87-5 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1988, p. 1362 - 1366[2] Zhurnal Organicheskoi Khimii, 1988, vol. 24, # 7, p. 1513 - 1517
[3] Journal of Organic Chemistry USSR (English Translation), 1988, p. 1362 - 1366[4] Zhurnal Organicheskoi Khimii, 1988, vol. 24, # 7, p. 1513 - 1517
  • 2
  • [ 56-23-5 ]
  • [ 771-61-9 ]
  • [ 36919-02-5 ]
  • [ 59483-84-0 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1988, p. 1362 - 1366[2] Zhurnal Organicheskoi Khimii, 1988, vol. 24, # 7, p. 1513 - 1517
  • 3
  • [ 5070-13-3 ]
  • [ 771-61-9 ]
  • [ 100-02-7 ]
  • [ 59483-84-0 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 20, p. 6571 - 6575
  • 4
  • [ 59483-84-0 ]
  • [ 58-85-5 ]
  • [ 120550-35-8 ]
Reference: [1] Chemistry of Natural Compounds, 1989, vol. 25, p. 350 - 353[2] Khimiya Prirodnykh Soedinenii, 1989, # 3, p. 404 - 408
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