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[ CAS No. 2553-17-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2553-17-5
Chemical Structure| 2553-17-5
Structure of 2553-17-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 2553-17-5 ]

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Product Details of [ 2553-17-5 ]

CAS No. :2553-17-5 MDL No. :MFCD05864080
Formula : C9H16O3 Boiling Point : -
Linear Structure Formula :- InChI Key :WLGDDELKYAWBBL-UHFFFAOYSA-N
M.W : 172.22 Pubchem ID :75704
Synonyms :

Calculated chemistry of [ 2553-17-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 8
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.35
TPSA : 54.37 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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 1.29
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.71

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.43
Solubility : 6.37 mg/ml ; 0.037 mol/l
Class : Very soluble
Log S (Ali) : -2.43
Solubility : 0.646 mg/ml ; 0.00375 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.03
Solubility : 1.6 mg/ml ; 0.00931 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.53

Safety of [ 2553-17-5 ]

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 [ 2553-17-5 ]

* 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 [ 2553-17-5 ]
  • Downstream synthetic route of [ 2553-17-5 ]

[ 2553-17-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2553-17-5 ]
  • [ 3937-56-2 ]
Reference: [1] Journal of the Indian Chemical Society, 2013, vol. 90, # 1, p. 109 - 110
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