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[ CAS No. 67911-21-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 67911-21-1
Chemical Structure| 67911-21-1
Chemical Structure| 67911-21-1
Structure of 67911-21-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 67911-21-1 ]

CAS No. :67911-21-1 MDL No. :MFCD09751198
Formula : C7H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :QKAHKEDLPBJLFD-UHFFFAOYSA-N
M.W : 140.14 Pubchem ID :10374536
Synonyms :

Calculated chemistry of [ 67911-21-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.76
TPSA : 43.37 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) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 0.57
Log Po/w (WLOGP) : 0.34
Log Po/w (MLOGP) : 1.06
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 0.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.07
Solubility : 12.0 mg/ml ; 0.0855 mol/l
Class : Very soluble
Log S (Ali) : -1.05
Solubility : 12.4 mg/ml ; 0.0884 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.05
Solubility : 12.4 mg/ml ; 0.0883 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.49

Safety of [ 67911-21-1 ]

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

Application In Synthesis of [ 67911-21-1 ]

* 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 [ 67911-21-1 ]
  • Downstream synthetic route of [ 67911-21-1 ]

[ 67911-21-1 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 497-42-7 ]
  • [ 67911-21-1 ]
Reference: [1] Journal of the American Chemical Society, 2010, vol. 132, # 33, p. 11414 - 11415
[2] Patent: WO2007/75790, 2007, A1, . Location in patent: Page/Page column 27-28
[3] Patent: WO2009/73380, 2009, A1, . Location in patent: Page/Page column 27
  • 2
  • [ 474429-71-5 ]
  • [ 67911-21-1 ]
  • [ 2102-46-7 ]
Reference: [1] Russian Journal of Organic Chemistry, 2002, vol. 38, # 4, p. 511 - 518
  • 3
  • [ 936-87-8 ]
  • [ 67911-21-1 ]
Reference: [1] Angewandte Chemie, 1984, vol. 96, # 1, p. 55 - 56
[2] Liebigs Annalen der Chemie, 1989, p. 703 - 712
  • 4
  • [ 70174-49-1 ]
  • [ 67911-21-1 ]
Reference: [1] Chemistry of Natural Compounds, 2000, vol. 36, # 5, p. 535 - 536
  • 5
  • [ 936-87-8 ]
  • [ 67911-21-1 ]
  • [ 119908-76-8 ]
Reference: [1] Liebigs Annalen der Chemie, 1989, p. 703 - 712
  • 6
  • [ 67911-21-1 ]
  • [ 943516-54-9 ]
Reference: [1] Patent: WO2012/49688, 2012, A1,
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