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[ CAS No. 1335210-24-6 ] {[proInfo.proName]}

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Chemical Structure| 1335210-24-6
Chemical Structure| 1335210-24-6
Structure of 1335210-24-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1335210-24-6 ]

CAS No. :1335210-24-6 MDL No. :MFCD29059071
Formula : C13H14N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :HOMFUTHISIHOLS-POYBYMJQSA-N
M.W : 294.26 Pubchem ID :56926026
Synonyms :

Calculated chemistry of [ 1335210-24-6 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.7
TPSA : 98.07 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) : -7.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 0.41
Log Po/w (WLOGP) : -0.63
Log Po/w (MLOGP) : -1.18
Log Po/w (SILICOS-IT) : -0.35
Consensus Log Po/w : -0.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.0
Solubility : 2.93 mg/ml ; 0.00995 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 2.71 mg/ml ; 0.0092 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.87
Solubility : 39.4 mg/ml ; 0.134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.67

Safety of [ 1335210-24-6 ]

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 [ 1335210-24-6 ]

* 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 [ 1335210-24-6 ]
  • Downstream synthetic route of [ 1335210-24-6 ]

[ 1335210-24-6 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 2749-11-3 ]
  • [ 1335210-23-5 ]
  • [ 1335210-24-6 ]
Reference: [1] Patent: WO2011/119566, 2011, A1, . Location in patent: Page/Page column 9
  • 2
  • [ 1335210-26-8 ]
  • [ 1335210-24-6 ]
Reference: [1] Patent: WO2011/119566, 2011, A1,
[2] Organic Letters, 2015, vol. 17, # 3, p. 564 - 567
[3] Organic Letters, 2015, vol. 17, # 3, p. 564 - 567
[4] Organic Letters, 2015, vol. 17, # 3, p. 564 - 567
  • 3
  • [ 2749-11-3 ]
  • [ 1335210-24-6 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 3, p. 564 - 567
  • 4
  • [ 1335210-23-5 ]
  • [ 1335210-24-6 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 3, p. 564 - 567
[2] Organic Letters, 2015, vol. 17, # 3, p. 564 - 567
[3] Organic Letters, 2015, vol. 17, # 3, p. 564 - 567
  • 5
  • [ 41051-15-4 ]
  • [ 1335210-24-6 ]
Reference: [1] Patent: WO2011/119566, 2011, A1,
  • 6
  • [ 127958-23-0 ]
  • [ 1335210-24-6 ]
Reference: [1] Patent: WO2011/119566, 2011, A1,
  • 7
  • [ 2749-11-3 ]
  • [ 1335210-24-6 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 3, p. 564 - 567
  • 8
  • [ 2749-11-3 ]
  • [ 1335210-24-6 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 3, p. 564 - 567
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