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[ CAS No. 58822-47-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 58822-47-2
Chemical Structure| 58822-47-2
Structure of 58822-47-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 58822-47-2 ]

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Product Details of [ 58822-47-2 ]

CAS No. :58822-47-2 MDL No. :MFCD20260822
Formula : C17H24O11 Boiling Point : -
Linear Structure Formula :- InChI Key :MQLSOVRLZHTATK-PEYNGXJCSA-N
M.W : 404.37 Pubchem ID :162868
Synonyms :

Calculated chemistry of [ 58822-47-2 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.65
Num. rotatable bonds : 8
Num. H-bond acceptors : 11.0
Num. H-bond donors : 5.0
Molar Refractivity : 89.62
TPSA : 172.21 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : -1.56
Log Po/w (WLOGP) : -1.89
Log Po/w (MLOGP) : -2.3
Log Po/w (SILICOS-IT) : -1.77
Consensus Log Po/w : -1.01

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -0.84
Solubility : 59.0 mg/ml ; 0.146 mol/l
Class : Very soluble
Log S (Ali) : -1.55
Solubility : 11.4 mg/ml ; 0.0283 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 1.89
Solubility : 31400.0 mg/ml ; 77.6 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.81

Safety of [ 58822-47-2 ]

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 [ 58822-47-2 ]

* 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.

  • Downstream synthetic route of [ 58822-47-2 ]

[ 58822-47-2 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 142902-27-0 ]
  • [ 531-58-8 ]
  • [ 58822-47-2 ]
  • 2
  • [ 58822-47-2 ]
  • [ 14215-86-2 ]
  • 3
  • [ 58822-47-2 ]
  • 7-propyl-5-vinyl-3,4,4a,7-tetrahydro-1H-pyrano<3,4-c>pyridin-1-one [ No CAS ]
  • 4
  • [ 58822-47-2 ]
  • 5β-ethyl-6α-hydroxy-7-propyl-3,4,4a,5,6,7-hexahydro-1H-pyrano<3,4-c>pyridin-1-one [ No CAS ]
  • 5
  • [ 58822-47-2 ]
  • 6α-hydroxy-7-propyl-5β-vinyl-3,4,4a,5,6,7-hexahydro-1H-pyrano<3,4-c>pyridin-1-one [ No CAS ]
  • 6
  • [ 58822-47-2 ]
  • 9-ethyl-8-propyl-2-oxa-8-azabicyclo<3.3.1>non-6-en-6-carboxylic acid amide [ No CAS ]
  • 7
  • [ 58822-47-2 ]
  • [ 92619-53-9 ]
  • 8
  • [ 58822-47-2 ]
  • (E)-4-(1-formyl-1-propenyl)-3-(piperidino-methenyl)-3,4,5,6-tetrahydro-2H-2-pyranone [ No CAS ]
  • 9
  • [ 58822-47-2 ]
  • (Z)-4-(1-formyl-1-propenyl)-3-(piperidino-methenyl)-3,4,5,6-tetrahydro-2H-2-pyranone [ No CAS ]
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