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[ CAS No. 276872-89-0 ] {[proInfo.proName]}

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Chemical Structure| 276872-89-0
Chemical Structure| 276872-89-0
Structure of 276872-89-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 276872-89-0 ]

CAS No. :276872-89-0 MDL No. :MFCD08706141
Formula : C11H19NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CENNZHRFKNCIBU-UHFFFAOYSA-N
M.W : 197.27 Pubchem ID :11252594
Synonyms :

Calculated chemistry of [ 276872-89-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.73
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.93
TPSA : 29.54 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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.96
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 1.79
Consensus Log Po/w : 2.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.98
Solubility : 2.06 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (Ali) : -2.01
Solubility : 1.94 mg/ml ; 0.00981 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.9
Solubility : 2.51 mg/ml ; 0.0127 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36

Safety of [ 276872-89-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 276872-89-0 ]

* 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 [ 276872-89-0 ]
  • Downstream synthetic route of [ 276872-89-0 ]

[ 276872-89-0 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 276872-89-0 ]
  • [ 98977-36-7 ]
YieldReaction ConditionsOperation in experiment
68% With 2,6-dimethylpyridine; sodium periodate; ruthenium(III) chloride trihydrate In dichloromethane; water; acetonitrile at 20℃; for 1 h; Inert atmosphere General procedure: The alkene (1.16 mmol, 1 equivalent) was dissolved in a vigorously stirred mixture of DCM (7 mL) and acetonitrile (7 mL) under nitrogen. 2,6-Lutidine (0.27 mL, 2.32 mmol, 2 equivalents), water (10.5 mL) and sodium periodate (993 mg, 4.64 mmol, 4 equivalents) were then added sequentially. The reaction concentration with respect to the alkene was 0.047 M in a mixture of 1: 1: 1.5 - DCM: acetonitrile: water. To the resulting mixture a stock solution of ruthenium(III) chloride trihydrate (0.035 M in water) (1.16 mL, 0.04 mmol, 3.5 mol percent) was added dropwise via a syringe forming a brown suspension. The reaction was stirred vigorously at 20 °C for 1 h (or for the time indicated in the Tables 2 and 3). The reaction was diluted with water (20 mL) then extracted with DCM (3 x 20 mL). The organic extracts were combined then washed with brine (20 mL), passed through a phase separating cartridge and the volatiles were removed under reduced pressure. The resulting residue was purified by flash silica chromatography (EtOAc / heptane) to afford the ketone.
Reference: [1] Tetrahedron Letters, 2018, vol. 59, # 51, p. 4479 - 4482
  • 2
  • [ 2065-66-9 ]
  • [ 98977-36-7 ]
  • [ 276872-89-0 ]
Reference: [1] Patent: US2009/275585, 2009, A1, . Location in patent: Page/Page column 13; 17
[2] Patent: EP2241569, 2010, A1, . Location in patent: Page/Page column 28-29
  • 3
  • [ 98977-36-7 ]
  • [ 276872-89-0 ]
Reference: [1] Patent: WO2006/85212, 2006, A2, . Location in patent: Page/Page column 44
  • 4
  • [ 24424-99-5 ]
  • [ 357289-94-2 ]
  • [ 276872-89-0 ]
Reference: [1] Organic Letters, 2001, vol. 3, # 15, p. 2383 - 2385
  • 5
  • [ 357289-92-0 ]
  • [ 276872-89-0 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 35, p. 7165 - 7175
[2] Organic Letters, 2001, vol. 3, # 15, p. 2383 - 2385
  • 6
  • [ 357289-93-1 ]
  • [ 276872-89-0 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 35, p. 7165 - 7175
[2] Organic Letters, 2001, vol. 3, # 15, p. 2383 - 2385
  • 7
  • [ 15031-81-9 ]
  • [ 24424-99-5 ]
  • [ 276872-89-0 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 35, p. 7165 - 7175
  • 8
  • [ 1779-49-3 ]
  • [ 98977-36-7 ]
  • [ 276872-89-0 ]
Reference: [1] European Journal of Medicinal Chemistry, 2011, vol. 46, # 12, p. 5790 - 5799
  • 9
  • [ 357289-94-2 ]
  • [ 276872-89-0 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 35, p. 7165 - 7175
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