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[ CAS No. 413611-93-5 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 413611-93-5
Chemical Structure| 413611-93-5
Structure of 413611-93-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 413611-93-5 ]

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Product Details of [ 413611-93-5 ]

CAS No. :413611-93-5 MDL No. :MFCD00576774
Formula : C18H12N4O3 Boiling Point : -
Linear Structure Formula :- InChI Key :KMJPYSQOCBYMCF-UHFFFAOYSA-N
M.W : 332.31 Pubchem ID :2836600
Synonyms :

Calculated chemistry of [ 413611-93-5 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 95.61
TPSA : 96.77 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : 4.17
Log Po/w (WLOGP) : 4.54
Log Po/w (MLOGP) : 3.45
Log Po/w (SILICOS-IT) : 1.38
Consensus Log Po/w : 3.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.89
Solubility : 0.00433 mg/ml ; 0.000013 mol/l
Class : Moderately soluble
Log S (Ali) : -5.91
Solubility : 0.000408 mg/ml ; 0.00000123 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.98
Solubility : 0.0000348 mg/ml ; 0.000000105 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.21

Safety of [ 413611-93-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P301+P310-P305+P351+P338 UN#:2811
Hazard Statements:H301-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 413611-93-5 ]

* 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 [ 413611-93-5 ]
  • Downstream synthetic route of [ 413611-93-5 ]

[ 413611-93-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 90-41-5 ]
  • [ 10199-89-0 ]
  • [ 413611-93-5 ]
YieldReaction ConditionsOperation in experiment
90% With tertiary amine In acetonitrile for 16 h; Reflux; Inert atmosphere General procedure: To a solution of 4-chloro-7-nitrobenzofurazan (NBD-Cl, 2; 1 eq.) in acetonitrile (0.1 M) was added the requisite amine (1.1 eq.) followed by triethylamine (2 eq.) The reaction mixture was then stirred at reflux under an inert atmosphere (N2) for 16 h. The solvent was removed in vacuo, then the residue was re-dissolved in EtOAc, washed with 1 M HCl, water, brine, dried (Na2SO4), filtered and concentrated. The crude material was purified over silica gel, eluting with a gradient of EtOAc in Hexanes.
90% With triethylamine In acetonitrile for 16 h; Reflux; Inert atmosphere General procedure: To a solution of 4-chloro-7-nitrobenzoliirazan (NBD-Cl, 2; 1 eq.) in acetonitrile (0.1 M) was added the requisite amine (1.1 eq.) followed by triethylamine (2 eq.). The reaction mixture was then stirred at reflux under an inert atmosphere (N2) for 16 h. The solyent was remoyed in yacuo, then the residue was re-dissolyed in EtOAc, washed with 1 M HC1, water, brine, dried (Na2 S04), fltered and concentrated. The crude material was purifed oyer silica gel, eluting with a gradient ofEtOAc in Hexanes.
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 1, p. 370 - 374
[2] Patent: US2014/296307, 2014, A1, . Location in patent: Paragraph 0078; 0079
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