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[ CAS No. 135544-68-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 135544-68-2
Chemical Structure| 135544-68-2
Structure of 135544-68-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 135544-68-2 ]

CAS No. :135544-68-2 MDL No. :MFCD02684388
Formula : C8H9NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :OIXALTPBNZNFLJ-UHFFFAOYSA-N
M.W : 199.16 Pubchem ID :11788855
Synonyms :

Calculated chemistry of [ 135544-68-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.38
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.95
TPSA : 72.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 0.28
Log Po/w (WLOGP) : 0.01
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : 0.12
Consensus Log Po/w : 0.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.92
Solubility : 23.9 mg/ml ; 0.12 mol/l
Class : Very soluble
Log S (Ali) : -1.37
Solubility : 8.44 mg/ml ; 0.0424 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.39
Solubility : 81.3 mg/ml ; 0.408 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.32

Safety of [ 135544-68-2 ]

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

Application In Synthesis of [ 135544-68-2 ]

* 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 [ 135544-68-2 ]
  • Downstream synthetic route of [ 135544-68-2 ]

[ 135544-68-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 74124-79-1 ]
  • [ 107-18-6 ]
  • [ 135544-68-2 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 50, p. 16502 - 16508
  • 2
  • [ 6066-82-6 ]
  • [ 2937-50-0 ]
  • [ 135544-68-2 ]
Reference: [1] Organic letters, 2003, vol. 5, # 3, p. 247 - 250
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