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[ CAS No. 6654-36-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6654-36-0
Chemical Structure| 6654-36-0
Chemical Structure| 6654-36-0
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Product Details of [ 6654-36-0 ]

CAS No. :6654-36-0 MDL No. :MFCD00063422
Formula : C7H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :FDNFXHCDOASWAY-UHFFFAOYSA-N
M.W : 144.17 Pubchem ID :81164
Synonyms :

Calculated chemistry of [ 6654-36-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.25
TPSA : 43.37 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) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 0.33
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 1.29
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.55
Solubility : 41.0 mg/ml ; 0.285 mol/l
Class : Very soluble
Log S (Ali) : -0.8
Solubility : 22.6 mg/ml ; 0.157 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.5
Solubility : 4.55 mg/ml ; 0.0316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 6654-36-0 ]

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 [ 6654-36-0 ]

* 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 [ 6654-36-0 ]
  • Downstream synthetic route of [ 6654-36-0 ]

[ 6654-36-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 6654-36-0 ]
  • [ 3878-55-5 ]
  • [ 1501-27-5 ]
  • [ 627-91-8 ]
Reference: [1] Journal de Chimie Physique et de Physico-Chimie Biologique, 1995, vol. 92, # 7-8, p. 1344 - 1364
  • 2
  • [ 6654-36-0 ]
  • [ 627-93-0 ]
  • [ 1119-40-0 ]
YieldReaction ConditionsOperation in experiment
56 %Chromat. With 5H(1+)*[PMo10V2O40](5-)*H2O; oxygen In water; acetic acid at 70℃; Schlenk technique; Green chemistry General procedure: All catalytic tests were carried out using Schlenk flasks (20mL), which were attached to a vacuum line with a manometer and a gas inlet. In a typical experiment, the Schlenk was charged with 5.0mL of the corresponding solvent (CH3CN, H2O, CH3OH, CH3COOH or a mixture of CH3COOH/H2O) and HPA-n (0.02mmol). The substrate (5.0mmol) was then added and the vessel was immersed in an oil bath preheated at 70°C. O2 was introduced at atmospheric pressure and the mixture was stirred magnetically for the time indicated in the tables. Three parallel catalytic experiments were carried out for each test.
Reference: [1] Comptes Rendus Chimie, 2017, vol. 20, # 9-10, p. 888 - 895
  • 3
  • [ 6654-36-0 ]
  • [ 25775-90-0 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 5, p. 1064 - 1071
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