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[ CAS No. 14098-24-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14098-24-9
Chemical Structure| 14098-24-9
Structure of 14098-24-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 14098-24-9 ]

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Product Details of [ 14098-24-9 ]

CAS No. :14098-24-9 MDL No. :MFCD00062741
Formula : C16H24O6 Boiling Point : -
Linear Structure Formula :- InChI Key :DSFHXKRFDFROER-UHFFFAOYSA-N
M.W : 312.36 Pubchem ID :585779
Synonyms :

Calculated chemistry of [ 14098-24-9 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.62
Num. rotatable bonds : 0
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 80.11
TPSA : 55.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.9
Log Po/w (XLOGP3) : 0.58
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : -0.05
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 1.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 1.42 mg/ml ; 0.00453 mol/l
Class : Soluble
Log S (Ali) : -1.32
Solubility : 15.1 mg/ml ; 0.0483 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0774 mg/ml ; 0.000248 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.18

Safety of [ 14098-24-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 14098-24-9 ]

* 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 [ 14098-24-9 ]
  • Downstream synthetic route of [ 14098-24-9 ]

[ 14098-24-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 91-16-7 ]
  • [ 14098-24-9 ]
  • [ 808-57-1 ]
  • [ 139021-91-3 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 50, p. 7405 - 7408
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