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[ CAS No. 3168-59-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3168-59-0
Chemical Structure| 3168-59-0
Chemical Structure| 3168-59-0
Structure of 3168-59-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3168-59-0 ]

CAS No. :3168-59-0 MDL No. :MFCD01846081
Formula : C9H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :OJDIEULKBFEZGD-UHFFFAOYSA-N
M.W : 166.17 Pubchem ID :263218
Synonyms :

Calculated chemistry of [ 3168-59-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.86
TPSA : 46.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 1.78
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 0.979 mg/ml ; 0.00589 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.7 mg/ml ; 0.00421 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.28
Solubility : 0.876 mg/ml ; 0.00527 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 3168-59-0 ]

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 [ 3168-59-0 ]

* 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 [ 3168-59-0 ]
  • Downstream synthetic route of [ 3168-59-0 ]

[ 3168-59-0 ] Synthesis Path-Upstream   1~20

  • 1
  • [ 3168-59-0 ]
  • [ 28281-76-7 ]
Reference: [1] Chemische Berichte, 1883, vol. 16, p. 1964
[2] Journal of the Chemical Society, 1909, vol. 95, p. 1883
  • 2
  • [ 3168-59-0 ]
  • [ 73502-04-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 7, p. 819 - 824
[2] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 2, p. 311 - 315
[3] Journal of the American Chemical Society, 1953, vol. 75, p. 3197,3202
  • 3
  • [ 13061-96-6 ]
  • [ 586-38-9 ]
  • [ 3168-59-0 ]
Reference: [1] Journal of the American Chemical Society, 2007, vol. 129, # 12, p. 3510 - 3511
  • 4
  • [ 578-22-3 ]
  • [ 77-78-1 ]
  • [ 3168-59-0 ]
Reference: [1] Arkivoc, 2011, vol. 2011, # 6, p. 29 - 44
[2] Canadian Journal of Research, Section B: Chemical Sciences, 1945, vol. 23, p. 17,23
  • 5
  • [ 852623-12-2 ]
  • [ 3168-59-0 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 9, p. 3419 - 3429
[2] Organic Letters, 2005, vol. 7, # 12, p. 2445 - 2448
  • 6
  • [ 586-38-9 ]
  • [ 3168-59-0 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 9, p. 3419 - 3429
[2] Organic Letters, 2005, vol. 7, # 12, p. 2445 - 2448
  • 7
  • [ 105-13-5 ]
  • [ 3168-59-0 ]
Reference: [1] Journal of Organic Chemistry, 1960, vol. 25, p. 334 - 343
  • 8
  • [ 586-38-9 ]
  • [ 3168-59-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 28, p. 7317 - 7320[2] Angew. Chem., 2013, vol. 125, # 28, p. 7458 - 7461,4
  • 9
  • [ 118-90-1 ]
  • [ 3168-59-0 ]
Reference: [1] Arkivoc, 2011, vol. 2011, # 6, p. 29 - 44
  • 10
  • [ 22246-19-1 ]
  • [ 3168-59-0 ]
Reference: [1] Journal of Organic Chemistry, 1955, vol. 20, p. 401,407
  • 11
  • [ 90793-56-9 ]
  • [ 3168-59-0 ]
Reference: [1] Journal of Organic Chemistry, 1963, vol. 28, p. 2804 - 2806
  • 12
  • [ 5336-62-9 ]
  • [ 3168-59-0 ]
Reference: [1] Journal of Organic Chemistry, 1960, vol. 25, p. 334 - 343
  • 13
  • [ 36942-56-0 ]
  • [ 3168-59-0 ]
Reference: [1] Journal of Organic Chemistry, 1955, vol. 20, p. 401,407
  • 14
  • [ 108481-83-0 ]
  • [ 3168-59-0 ]
Reference: [1] Journal of Organic Chemistry, 1960, vol. 25, p. 334 - 343
  • 15
  • [ 73502-03-1 ]
  • [ 3168-59-0 ]
Reference: [1] Chemische Berichte, 1883, vol. 16, p. 1964
  • 16
  • [ 7745-91-7 ]
  • [ 3168-59-0 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 2, p. 311 - 315
  • 17
  • [ 60710-39-6 ]
  • [ 3168-59-0 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 2, p. 311 - 315
  • 18
  • [ 124-38-9 ]
  • [ 36942-56-0 ]
  • [ 3168-59-0 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 2, p. 311 - 315
  • 19
  • [ 64-17-5 ]
  • [ 3168-59-0 ]
  • [ 855949-35-8 ]
Reference: [1] Journal of the American Chemical Society, 1953, vol. 75, p. 3197,3202
  • 20
  • [ 3168-59-0 ]
  • [ 788081-99-2 ]
Reference: [1] Patent: EP3401315, 2018, A1,
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