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[ CAS No. 10538-51-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 10538-51-9
Chemical Structure| 10538-51-9
Chemical Structure| 10538-51-9
Structure of 10538-51-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 10538-51-9 ]

CAS No. :10538-51-9 MDL No. :MFCD00004378
Formula : C11H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :JPQWWJZORKTMIZ-ZZXKWVIFSA-N
M.W : 208.21 Pubchem ID :697594
Synonyms :

Calculated chemistry of [ 10538-51-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.18
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.1
TPSA : 55.76 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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 1.78
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : 1.3
Log Po/w (SILICOS-IT) : 1.79
Consensus Log Po/w : 1.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.28
Solubility : 1.08 mg/ml ; 0.0052 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.561 mg/ml ; 0.0027 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.57 mg/ml ; 0.00753 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 10538-51-9 ]

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 [ 10538-51-9 ]

* 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 [ 10538-51-9 ]
  • Downstream synthetic route of [ 10538-51-9 ]

[ 10538-51-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 10538-51-9 ]
  • [ 52428-09-8 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2014, vol. 51, # 4, p. 1051 - 1057
[2] Bulletin of the Korean Chemical Society, 2018, vol. 39, # 5, p. 597 - 598
[3] European Journal of Organic Chemistry, 2017, vol. 2017, # 29, p. 4277 - 4282
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