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[ CAS No. 1198-84-1 ] {[proInfo.proName]}

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Chemical Structure| 1198-84-1
Chemical Structure| 1198-84-1
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Product Details of [ 1198-84-1 ]

CAS No. :1198-84-1 MDL No. :
Formula : C8H8O4 Boiling Point : -
Linear Structure Formula :- InChI Key :YHXHKYRQLYQUIH-UHFFFAOYSA-N
M.W : 168.15 Pubchem ID :328
Synonyms :
Chemical Name :2-Hydroxy-2-(4-hydroxyphenyl)acetic acid

Calculated chemistry of [ 1198-84-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 41.17
TPSA : 77.76 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) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.26
Log Po/w (XLOGP3) : 0.3
Log Po/w (WLOGP) : 0.19
Log Po/w (MLOGP) : 0.2
Log Po/w (SILICOS-IT) : 0.28
Consensus Log Po/w : 0.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.31
Solubility : 8.24 mg/ml ; 0.049 mol/l
Class : Very soluble
Log S (Ali) : -1.5
Solubility : 5.37 mg/ml ; 0.032 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.66
Solubility : 36.5 mg/ml ; 0.217 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 1198-84-1 ]

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

Application In Synthesis of [ 1198-84-1 ]

* 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 [ 1198-84-1 ]
  • Downstream synthetic route of [ 1198-84-1 ]

[ 1198-84-1 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 298-12-4 ]
  • [ 108-95-2 ]
  • [ 1198-84-1 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2008, vol. 47, # 8, p. 1243 - 1248
[2] Tetrahedron Letters, 2003, vol. 44, # 13, p. 2669 - 2672
[3] Agricultural and Biological Chemistry, 1981, vol. 45, # 4, p. 831 - 838
  • 2
  • [ 122-87-2 ]
  • [ 123-08-0 ]
  • [ 1198-84-1 ]
Reference: [1] Patent: US2003/144558, 2003, A1,
  • 3
  • [ 67-66-3 ]
  • [ 123-08-0 ]
  • [ 1198-84-1 ]
Reference: [1] Journal of Chemical Research, 2011, vol. 35, # 8, p. 484 - 485
  • 4
  • [ 298-12-4 ]
  • [ 108-95-2 ]
  • [ 1198-84-1 ]
  • [ 1678-71-3 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas-Journal of the Royal Netherlands, 1996, vol. 115, # 7-8, p. 353 - 356
[2] Patent: US6359172, 2002, B1, . Location in patent: Page column 6
[3] Recueil des Travaux Chimiques des Pays-Bas-Journal of the Royal Netherlands, 1996, vol. 115, # 7-8, p. 353 - 356
  • 5
  • [ 68758-68-9 ]
  • [ 1198-84-1 ]
Reference: [1] Journal of the American Chemical Society, 1936, vol. 58, p. 1292
  • 6
  • [ 3240-34-4 ]
  • [ 14199-15-6 ]
  • [ 1198-84-1 ]
Reference: [1] Tetrahedron Letters, 1981, vol. 22, # 29, p. 2747 - 2750
  • 7
  • [ 611-71-2 ]
  • [ 1198-84-1 ]
  • [ 17119-15-2 ]
  • [ 1678-71-3 ]
  • [ 100-52-7 ]
  • [ 65-85-0 ]
Reference: [1] Journal of the American Chemical Society, 1982, vol. 104, # 5, p. 1185 - 1189
  • 8
  • [ 298-12-4 ]
  • [ 108-95-2 ]
  • [ 1198-84-1 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas-Journal of the Royal Netherlands, 1996, vol. 115, # 7-8, p. 353 - 356
  • 9
  • [ 123-08-0 ]
  • [ 1198-84-1 ]
Reference: [1] Chem. News J. Ind. Sci., 1902, vol. 85, p. 301
[2] Bulletin de la Societe Chimique de France, 1912, vol. <4> 11, p. 390
  • 10
  • [ 15573-67-8 ]
  • [ 1198-84-1 ]
Reference: [1] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1910, vol. 70, p. 356
[2] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1910, vol. 65, p. 409
  • 11
  • [ 298-12-4 ]
  • [ 108-95-2 ]
  • [ 1198-84-1 ]
  • [ 1678-71-3 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1988, vol. 107, # 3, p. 242 - 247
  • 12
  • [ 68758-69-0 ]
  • [ 1198-84-1 ]
Reference: [1] Farmaco, Edizione Scientifica, 1955, vol. 10, p. 563,568
  • 13
  • [ 182918-73-6 ]
  • [ 1198-84-1 ]
Reference: [1] Farmaco, Edizione Scientifica, 1955, vol. 10, p. 563,568
  • 14
  • [ 883848-49-5 ]
  • [ 1198-84-1 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1912, vol. <4> 11, p. 390
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