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[ CAS No. 31301-31-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 31301-31-2
Chemical Structure| 31301-31-2
Structure of 31301-31-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 31301-31-2 ]

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Product Details of [ 31301-31-2 ]

CAS No. :31301-31-2 MDL No. :MFCD19441391
Formula : C14H8N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :MBOIBXSDCWRKJR-UHFFFAOYSA-N
M.W : 268.22 Pubchem ID :12011615
Synonyms :

Calculated chemistry of [ 31301-31-2 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 70.96
TPSA : 100.38 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) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.74
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.387 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.159 mg/ml ; 0.000594 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.0474 mg/ml ; 0.000177 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.59

Safety of [ 31301-31-2 ]

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 [ 31301-31-2 ]

* 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 [ 31301-31-2 ]
  • Downstream synthetic route of [ 31301-31-2 ]

[ 31301-31-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 130897-87-9 ]
  • [ 31301-31-2 ]
Reference: [1] Journal of the Chemical Society, Dalton Transactions, 2000, # 16, p. 2817 - 2822
[2] Journal of Heterocyclic Chemistry, 1991, vol. 28, # 1, p. 7 - 11
[3] Chemistry - A European Journal, 2016, vol. 22, # 8, p. 2682 - 2690
  • 2
  • [ 3248-05-3 ]
  • [ 31301-31-2 ]
Reference: [1] Journal of the Chemical Society, Dalton Transactions, 2000, # 16, p. 2817 - 2822
[2] European Journal of Inorganic Chemistry, 2009, # 9, p. 1256 - 1267
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