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[ CAS No. 1186-73-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1186-73-8
Chemical Structure| 1186-73-8
Chemical Structure| 1186-73-8
Structure of 1186-73-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1186-73-8 ]

CAS No. :1186-73-8 MDL No. :MFCD02178862
Formula : C7H10O6 Boiling Point : -
Linear Structure Formula :- InChI Key :BNOIMFITGLLJTH-UHFFFAOYSA-N
M.W : 190.15 Pubchem ID :136922
Synonyms :

Calculated chemistry of [ 1186-73-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.62
TPSA : 78.9 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) : -7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 0.26
Log Po/w (WLOGP) : -0.88
Log Po/w (MLOGP) : -0.33
Log Po/w (SILICOS-IT) : -0.13
Consensus Log Po/w : 0.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.79
Solubility : 31.1 mg/ml ; 0.163 mol/l
Class : Very soluble
Log S (Ali) : -1.48
Solubility : 6.33 mg/ml ; 0.0333 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.16
Solubility : 131.0 mg/ml ; 0.69 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 1186-73-8 ]

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

Application In Synthesis of [ 1186-73-8 ]

* 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 [ 1186-73-8 ]
  • Downstream synthetic route of [ 1186-73-8 ]

[ 1186-73-8 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 79-22-1 ]
  • [ 108-59-8 ]
  • [ 1186-73-8 ]
Reference: [1] European Journal of Organic Chemistry, 2010, # 6, p. 1037 - 1045
[2] Liebigs Annalen, 1995, # 8, p. 1483 - 1494
[3] Justus Liebigs Annalen der Chemie, 1913, vol. 397, p. 363
[4] Journal of Physical Organic Chemistry, 2010, vol. 23, # 3, p. 255 - 265
  • 2
  • [ 39000-70-9 ]
  • [ 1186-73-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1913, vol. 397, p. 363
[2] Journal of the American Chemical Society, 1926, vol. 48, p. 3195
  • 3
  • [ 360-54-3 ]
  • [ 1186-73-8 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1977, vol. 26, p. 1023 - 1027[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1977, vol. 26, p. 1117 - 1121
  • 4
  • [ 67-56-1 ]
  • [ 17094-36-9 ]
  • [ 36797-93-0 ]
  • [ 1186-73-8 ]
Reference: [1] Journal of Organic Chemistry, 1985, vol. 50, # 22, p. 4404 - 4405
[2] Journal of Organic Chemistry, 1985, vol. 50, # 22, p. 4404 - 4405
  • 5
  • [ 5538-05-6 ]
  • [ 1186-73-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1913, vol. 397, p. 363
  • 6
  • [ 108-59-8 ]
  • [ 1186-73-8 ]
Reference: [1] Organic Syntheses, 1933, vol. 13, p. 100
  • 7
  • [ 75-44-5 ]
  • [ 18424-76-5 ]
  • [ 1186-73-8 ]
Reference: [1] Chemische Berichte, 1926, vol. 59, p. 990[2] Chemische Berichte, 1916, vol. 49, p. 2716
  • 8
  • [ 5838-00-6 ]
  • [ 127-08-2 ]
  • [ 1186-73-8 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1977, vol. 26, p. 1023 - 1027[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1977, vol. 26, p. 1117 - 1121
  • 9
  • [ 18424-76-5 ]
  • [ 79-22-1 ]
  • [ 1186-73-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1932, vol. 499, p. 228,283
[2] Recueil des Travaux Chimiques des Pays-Bas, 1938, vol. 57, p. 1234,1246
  • 10
  • [ 59681-94-6 ]
  • [ 1186-73-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1932, vol. 499, p. 228,283
  • 11
  • [ 67-56-1 ]
  • [ 1186-73-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1913, vol. 397, p. 363
  • 12
  • [ 5485-76-7 ]
  • [ 64-19-7 ]
  • [ 1186-73-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1938, vol. 57, p. 1234,1246
  • 13
  • [ 18424-76-5 ]
  • [ 79-22-1 ]
  • [ 1186-73-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1913, vol. 397, p. 363
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