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[ CAS No. 1125-88-8 ] {[proInfo.proName]}

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Chemical Structure| 1125-88-8
Chemical Structure| 1125-88-8
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Product Details of [ 1125-88-8 ]

CAS No. :1125-88-8 MDL No. :MFCD00008491
Formula : C9H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HEVMDQBCAHEHDY-UHFFFAOYSA-N
M.W : 152.19 Pubchem ID :62375
Synonyms :

Calculated chemistry of [ 1125-88-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.19
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 1.65
Log Po/w (MLOGP) : 1.93
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.97
Solubility : 1.62 mg/ml ; 0.0107 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 4.21 mg/ml ; 0.0277 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.315 mg/ml ; 0.00207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 1125-88-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H227-H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1125-88-8 ]

* 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 [ 1125-88-8 ]
  • Downstream synthetic route of [ 1125-88-8 ]

[ 1125-88-8 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 1125-88-8 ]
  • [ 52941-82-9 ]
Reference: [1] Synthesis, 1998, # 6, p. 879 - 882
[2] Chemistry - A European Journal, 2014, vol. 20, # 12, p. 3306 - 3310
  • 2
  • [ 2280-44-6 ]
  • [ 1125-88-8 ]
  • [ 30688-66-5 ]
YieldReaction ConditionsOperation in experiment
53.7% With toluene-4-sulfonic acid In N,N-dimethyl-formamide at 60℃; for 6 h; Glucose (1.00 g, 5.55 mmol) was added to a N, N-dimethylformamide solution (11.0 mL)It was heated to 60 ° C and dissolved.To this was added benzaldehyde dimethyl acetal (1.24 mL, 8.33 mmol),Paratoluenesulfonic acid monohydrate (10 mg) was added and the mixture was stirred at 60 ° C for 6 hours.The pressure reduction operation was carried out for 10 minutes every hour. After 6 hours, the reaction solution was evaporated under reduced pressure.The obtained residue was subjected to silica gel column chromatography, and as a white crystal from a fraction eluted with methanol / ethyl acetate (1/10)4,6-O-Benzyliden-D-glucopyranose (799.5 mg, 2.98 mmol, yield 53.7percent). As glucose, those of D - (+) - glucose (manufactured by Kanto Kagaku Co., Ltd.) were used.
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 49, p. 6587 - 6590
[2] European Journal of Organic Chemistry, 2015, vol. 2015, # 23, p. 5075 - 5078
[3] Patent: JP2018/30828, 2018, A, . Location in patent: Paragraph 0051-0052
[4] Bioscience, Biotechnology and Biochemistry, 2001, vol. 65, # 3, p. 542 - 547
[5] Tetrahedron Asymmetry, 2008, vol. 19, # 2, p. 258 - 264
  • 3
  • [ 50-99-7 ]
  • [ 1125-88-8 ]
  • [ 30688-66-5 ]
Reference: [1] Carbohydrate Research, 1997, vol. 303, # 1, p. 1 - 15
  • 4
  • [ 492-62-6 ]
  • [ 1125-88-8 ]
  • [ 30688-66-5 ]
Reference: [1] Australian Journal of Chemistry, 1996, vol. 49, # 3, p. 343 - 348
  • 5
  • [ 1125-88-8 ]
  • [ 66582-32-9 ]
Reference: [1] Tetrahedron Asymmetry, 2007, vol. 18, # 17, p. 2021 - 2029
[2] Organic Letters, 2011, vol. 13, # 5, p. 995 - 997
  • 6
  • [ 123-91-1 ]
  • [ 7440-55-3 ]
  • [ 17455-13-9 ]
  • [ 1125-88-8 ]
  • [ 2923-28-6 ]
  • [ 72824-04-5 ]
  • [ 22039-97-0 ]
  • [ 1195-66-0 ]
Reference: [1] Journal of the American Chemical Society, 2016, vol. 138, # 40, p. 13119 - 13122
  • 7
  • [ 1125-88-8 ]
  • [ 6399-81-1 ]
  • [ 1779-49-3 ]
Reference: [1] European Journal of Organic Chemistry, 2010, # 19, p. 3587 - 3591
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