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[ CAS No. 14098-44-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14098-44-3
Chemical Structure| 14098-44-3
Structure of 14098-44-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 14098-44-3 ]

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Product Details of [ 14098-44-3 ]

CAS No. :14098-44-3 MDL No. :MFCD00005945
Formula : C14H20O5 Boiling Point : No data available
Linear Structure Formula :C6H4O5(CH2CH2)4 InChI Key :FNEPSTUXZLEUCK-UHFFFAOYSA-N
M.W : 268.31 Pubchem ID :84197
Synonyms :

Calculated chemistry of [ 14098-44-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.57
Num. rotatable bonds : 0
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 69.41
TPSA : 46.15 ?2

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) : -7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.62
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 1.51
Log Po/w (MLOGP) : 0.26
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 1.31 mg/ml ; 0.00489 mol/l
Class : Soluble
Log S (Ali) : -1.46
Solubility : 9.2 mg/ml ; 0.0343 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.127 mg/ml ; 0.000472 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.92

Safety of [ 14098-44-3 ]

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

Application In Synthesis of [ 14098-44-3 ]

* 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 [ 14098-44-3 ]

[ 14098-44-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 91-16-7 ]
  • [ 14098-44-3 ]
  • [ 808-57-1 ]
  • [ 139021-90-2 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 50, p. 7405 - 7408
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