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[ CAS No. 91-52-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 91-52-1
Chemical Structure| 91-52-1
Chemical Structure| 91-52-1
Structure of 91-52-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 91-52-1 ]

CAS No. :91-52-1 MDL No. :MFCD00002434
Formula : C9H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :GPVDHNVGGIAOQT-UHFFFAOYSA-N
M.W : 182.17 Pubchem ID :7052
Synonyms :

Calculated chemistry of [ 91-52-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.39
TPSA : 55.76 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) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 1.1
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.06
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.81
Solubility : 2.85 mg/ml ; 0.0156 mol/l
Class : Very soluble
Log S (Ali) : -1.86
Solubility : 2.49 mg/ml ; 0.0137 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.03
Solubility : 1.72 mg/ml ; 0.00942 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 91-52-1 ]

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 [ 91-52-1 ]

* 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 [ 91-52-1 ]
  • Downstream synthetic route of [ 91-52-1 ]

[ 91-52-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 91-52-1 ]
  • [ 17715-69-4 ]
Reference: [1] Chemical Science, 2018, vol. 9, # 15, p. 3860 - 3865
[2] Organic Letters, 2018, vol. 20, # 8, p. 2424 - 2427
[3] Journal of Organic Chemistry, 2016, vol. 81, # 7, p. 2794 - 2803
[4] Tetrahedron Letters, 2013, vol. 54, # 24, p. 3079 - 3081
  • 2
  • [ 91-52-1 ]
  • [ 17715-69-4 ]
  • [ 151-10-0 ]
YieldReaction ConditionsOperation in experiment
17% With silver carbonate; copper(ll) bromide; palladium dichloride In tetrahydrofuran at 110℃; for 24 h; General procedure: A mixture of carboxylic acid (1 equiv., 0.5 mmol), CuBr2 or CuCl2 (2 equiv., 1 mmol), Ag2CO3 (1 equiv., 0.5 mmol) and PdCl2 (0.1 equiv.) was heated inTHF (3 mL) under reflux at 110 oC for 24 h. After the reaction finished, the mixture was evaporated under vacuum and purified by columnchromatography to afford the desired product.
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 24, p. 3079 - 3081
[2] Tetrahedron Letters, 2013, vol. 54, # 24, p. 3079 - 3081
  • 3
  • [ 67-66-3 ]
  • [ 10028-15-6 ]
  • [ 613-45-6 ]
  • [ 13330-65-9 ]
  • [ 91-52-1 ]
Reference: [1] Chemische Berichte, 1940, vol. 73, p. 795,802
  • 4
  • [ 91-52-1 ]
  • [ 7314-44-5 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 16, p. 3427 - 3428
[2] Synthesis, 2011, # 9, p. 1375 - 1382
  • 5
  • [ 67-56-1 ]
  • [ 91-52-1 ]
  • [ 7314-44-5 ]
  • [ 2150-41-6 ]
Reference: [1] Synthesis, 2011, # 9, p. 1375 - 1382
  • 6
  • [ 91-52-1 ]
  • [ 67-63-0 ]
  • [ 7314-44-5 ]
Reference: [1] Synthesis, 2011, # 9, p. 1375 - 1382
  • 7
  • [ 91-52-1 ]
  • [ 6496-89-5 ]
Reference: [1] Journal of Organic Chemistry, 1952, vol. 17, p. 568,570
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