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[ CAS No. 24787-87-9 ] {[proInfo.proName]}

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Chemical Structure| 24787-87-9
Chemical Structure| 24787-87-9
Structure of 24787-87-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 24787-87-9 ]

CAS No. :24787-87-9 MDL No. :MFCD00238506
Formula : C14H18N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :VWPKWOHWTBYMEQ-ONGXEEELSA-N
M.W : 310.30 Pubchem ID :6992462
Synonyms :

Calculated chemistry of [ 24787-87-9 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 10
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 75.47
TPSA : 124.96 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) : -8.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 0.13
Log Po/w (WLOGP) : -0.29
Log Po/w (MLOGP) : -0.11
Log Po/w (SILICOS-IT) : 0.03
Consensus Log Po/w : 0.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.39
Solubility : 12.7 mg/ml ; 0.041 mol/l
Class : Very soluble
Log S (Ali) : -2.31
Solubility : 1.52 mg/ml ; 0.00489 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.22
Solubility : 1.89 mg/ml ; 0.00608 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.29

Safety of [ 24787-87-9 ]

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 [ 24787-87-9 ]

* 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 [ 24787-87-9 ]
  • Downstream synthetic route of [ 24787-87-9 ]

[ 24787-87-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 130380-51-7 ]
  • [ 24787-87-9 ]
Reference: [1] Liebigs Annalen der Chemie, 1991, # 2, p. 165 - 170
  • 2
  • [ 38428-20-5 ]
  • [ 24787-87-9 ]
Reference: [1] Journal of Biological Chemistry, 1942, vol. 146, p. 463,469
  • 3
  • [ 56-41-7 ]
  • [ 26582-86-5 ]
  • [ 24787-87-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1977, vol. 20, # 5, p. 648 - 655
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