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[ CAS No. 340-90-9 ] {[proInfo.proName]}

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Chemical Structure| 340-90-9
Chemical Structure| 340-90-9
Structure of 340-90-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 340-90-9 ]

CAS No. :340-90-9 MDL No. :MFCD00066476
Formula : C13H11NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :FEFFSKLJNYRHQN-VIFPVBQESA-N
M.W : 277.23 Pubchem ID :160453
Synonyms :

Calculated chemistry of [ 340-90-9 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.23
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 69.49
TPSA : 111.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.83
Log Po/w (XLOGP3) : 0.38
Log Po/w (WLOGP) : 0.22
Log Po/w (MLOGP) : 0.48
Log Po/w (SILICOS-IT) : 0.54
Consensus Log Po/w : 0.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.69
Solubility : 5.66 mg/ml ; 0.0204 mol/l
Class : Very soluble
Log S (Ali) : -2.3
Solubility : 1.4 mg/ml ; 0.00505 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.67
Solubility : 5.97 mg/ml ; 0.0215 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.26

Safety of [ 340-90-9 ]

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 [ 340-90-9 ]

* 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 [ 340-90-9 ]
  • Downstream synthetic route of [ 340-90-9 ]

[ 340-90-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 340-90-9 ]
  • [ 50-35-1 ]
Reference: [1] Synthesis, 2001, # 7, p. 999 - 1000
  • 2
  • [ 340-90-9 ]
  • [ 88784-33-2 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 873,879
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