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[ CAS No. 17455-13-9 ] {[proInfo.proName]}

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Chemical Structure| 17455-13-9
Chemical Structure| 17455-13-9
Structure of 17455-13-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 17455-13-9 ]

CAS No. :17455-13-9 MDL No. :MFCD00005113
Formula : C12H24O6 Boiling Point : -
Linear Structure Formula :- InChI Key :XEZNGIUYQVAUSS-UHFFFAOYSA-N
M.W : 264.32 Pubchem ID :28557
Synonyms :

Calculated chemistry of [ 17455-13-9 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.19
TPSA : 55.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : -0.68
Log Po/w (WLOGP) : 0.1
Log Po/w (MLOGP) : -1.28
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 0.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.05
Solubility : 23.5 mg/ml ; 0.0891 mol/l
Class : Very soluble
Log S (Ali) : -0.01
Solubility : 259.0 mg/ml ; 0.981 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.67
Solubility : 5.69 mg/ml ; 0.0215 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.31

Safety of [ 17455-13-9 ]

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 [ 17455-13-9 ]

* 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 [ 17455-13-9 ]
  • Downstream synthetic route of [ 17455-13-9 ]

[ 17455-13-9 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 2032-75-9 ]
  • [ 17455-13-9 ]
  • [ 1583-59-1 ]
Reference: [1] Patent: US4895871, 1990, A,
  • 2
  • [ 17455-13-9 ]
  • [ 612-23-7 ]
  • [ 59803-35-9 ]
Reference: [1] Patent: US4408057, 1983, A,
[2] Patent: US4442296, 1984, A,
  • 3
  • [ 17455-13-9 ]
  • [ 612-23-7 ]
  • [ 105-53-3 ]
  • [ 59803-35-9 ]
Reference: [1] Patent: US4368205, 1983, A,
  • 4
  • [ 123-91-1 ]
  • [ 7440-55-3 ]
  • [ 17455-13-9 ]
  • [ 2923-28-6 ]
  • [ 1195-66-0 ]
Reference: [1] Journal of the American Chemical Society, 2016, vol. 138, # 40, p. 13119 - 13122
  • 5
  • [ 123-91-1 ]
  • [ 7440-55-3 ]
  • [ 17455-13-9 ]
  • [ 1125-88-8 ]
  • [ 2923-28-6 ]
  • [ 72824-04-5 ]
  • [ 22039-97-0 ]
  • [ 1195-66-0 ]
Reference: [1] Journal of the American Chemical Society, 2016, vol. 138, # 40, p. 13119 - 13122
  • 6
  • [ 74317-32-1 ]
  • [ 17455-13-9 ]
  • [ 459-64-3 ]
Reference: [1] Journal of the American Chemical Society, 1980, vol. 102, # 9, p. 3032 - 3034
  • 7
  • [ 372-48-5 ]
  • [ 17455-13-9 ]
  • [ 123-08-0 ]
  • [ 194017-69-1 ]
Reference: [1] Patent: US2007, 2001, H1,
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