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[ CAS No. 10493-98-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 10493-98-8
Chemical Structure| 10493-98-8
Chemical Structure| 10493-98-8
Structure of 10493-98-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 10493-98-8 ]

CAS No. :10493-98-8 MDL No. :MFCD16251523
Formula : C5H6O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WOPKYMRPOKFYNI-UHFFFAOYSA-N
M.W : 98.10 Pubchem ID :82674
Synonyms :

Calculated chemistry of [ 10493-98-8 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 25.33
TPSA : 37.3 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) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : 0.39
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : -0.42
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 0.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.69
Solubility : 19.8 mg/ml ; 0.202 mol/l
Class : Very soluble
Log S (Ali) : -0.74
Solubility : 17.9 mg/ml ; 0.182 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.25
Solubility : 55.2 mg/ml ; 0.562 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.3

Safety of [ 10493-98-8 ]

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

Application In Synthesis of [ 10493-98-8 ]

* 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 [ 10493-98-8 ]
  • Downstream synthetic route of [ 10493-98-8 ]

[ 10493-98-8 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 50-81-7 ]
  • [ 1192-62-7 ]
  • [ 930-68-7 ]
  • [ 3188-00-9 ]
  • [ 10493-98-8 ]
  • [ 23033-96-7 ]
  • [ 431-03-8 ]
Reference: [1] Carbohydrate Research, 1997, vol. 305, # 1, p. 1 - 15
  • 2
  • [ 5057-98-7 ]
  • [ 10493-98-8 ]
YieldReaction ConditionsOperation in experiment
19% With lithium hydroxide monohydrate; 1% platinum on charcoal; water In acetonitrile at 60℃; for 4 h; General procedure: Diol (0.424mmol), Pt/C catalyst (1 or 5molpercent metal loading compared to diol),32LiOH·H2O (1.0equiv, 0.424mmol) and solvent (2mL, MeCN/H2O 1:1) were added to a 10mL glass reactor, equipped with a condenser and stirred at 60°C for the appropriate time. The reaction progress was monitored by TLC. When the product formation had stopped, the catalyst was filtered off and rinsed with EtOAc (3×3mL), resulting in a biphasic solution. The aqueous phase was acidified to pH 5 with 1M HCl and the layers were separated. The aqueous layer was extracted twice with EtOAc (20mL). All organics were combined and dried over MgSO4 and were concentrated in a vacuum. The crude product was purified by column chromatography (EtOAc/petroleum ether or MeOH/CH2Cl2) to give the product diketone as its ketoenol tautomer 4.
Reference: [1] Tetrahedron, 2014, vol. 70, # 22, p. 3608 - 3613
  • 3
  • [ 1056246-36-6 ]
  • [ 10493-98-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 51, p. 12249 - 12252
[2] Patent: TW2016/5834, 2016, A, . Location in patent: Paragraph 0428; 0431; 0432
  • 4
  • [ 82235-82-3 ]
  • [ 10493-98-8 ]
Reference: [1] Synthesis, 1987, # 1, p. 37 - 40
  • 5
  • [ 103008-86-2 ]
  • [ 10493-98-8 ]
Reference: [1] Acta chemica Scandinavica. Series B: Organic chemistry and biochemistry, 1986, vol. 40, # 10, p. 839 - 854
  • 6
  • [ 120-92-3 ]
  • [ 10493-98-8 ]
Reference: [1] Journal of the Chemical Society, 1965, p. 2067 - 2072
[2] Angewandte Chemie - International Edition, 2011, vol. 50, # 51, p. 12249 - 12252
[3] Patent: TW2016/5834, 2016, A,
  • 7
  • [ 28742-34-9 ]
  • [ 10493-98-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1970, vol. 736, p. 134 - 140
  • 8
  • [ 694-28-0 ]
  • [ 10493-98-8 ]
Reference: [1] Chemische Berichte, 1989, vol. 122, p. 523 - 532
  • 9
  • [ 50-81-7 ]
  • [ 1192-62-7 ]
  • [ 930-68-7 ]
  • [ 3188-00-9 ]
  • [ 10493-98-8 ]
  • [ 23033-96-7 ]
  • [ 431-03-8 ]
Reference: [1] Carbohydrate Research, 1997, vol. 305, # 1, p. 1 - 15
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