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[ CAS No. 84228-45-5 ] {[proInfo.proName]}

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Chemical Structure| 84228-45-5
Chemical Structure| 84228-45-5
Structure of 84228-45-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 84228-45-5 ]

CAS No. :84228-45-5 MDL No. :MFCD00228651
Formula : C8H8N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :CWNMNVHDDCDSPU-UHFFFAOYSA-N
M.W : 196.16 Pubchem ID :14730691
Synonyms :

Calculated chemistry of [ 84228-45-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.95
TPSA : 98.14 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) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.07
Log Po/w (XLOGP3) : 1.33
Log Po/w (WLOGP) : 0.97
Log Po/w (MLOGP) : 0.3
Log Po/w (SILICOS-IT) : -1.14
Consensus Log Po/w : 0.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.01
Solubility : 1.9 mg/ml ; 0.0097 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.2 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.5
Solubility : 6.2 mg/ml ; 0.0316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.24

Safety of [ 84228-45-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 84228-45-5 ]

* 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 [ 84228-45-5 ]
  • Downstream synthetic route of [ 84228-45-5 ]

[ 84228-45-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 610-36-6 ]
  • [ 74-88-4 ]
  • [ 84228-45-5 ]
YieldReaction ConditionsOperation in experiment
100% With sodium carbonate In DMF (N,N-dimethyl-formamide) at 20℃; To a suspension of 4-amino-2-nitrobenzoic acid (200 mg, 1.10 mmol) synthesized in accordance with the synthesis method described in W096/35666 and sodium carbonate (349 mg, 3.29 mmol) in dimethylformamide (5.5 mL), methyl iodide (0.21 ml) was added, and the mixture was stirred overnight at room temperature. Water was added to the reaction solution, and extraction was carried out with ethyl acetate, and the combined organic layer was washed with a saturated ammonium chloride aqueous solution and a saturated sodium chloride aqueous solution, followed by drying over anhydrous sodium sulfate. By concentrating the obtained organic layer, 216 mg of the desired product was obtained as a yellow solid (yield 100percent). ^-NMR (ppm in CDC13)5 7.69 (d, J= 8.5 Hz, 1H), 6.85 (d, J= 2.4 Hz, 1H), 6.77 (dd, J= 2.4, 8.5 Hz, 1H), 4.31 (bs, 2H), 3.84 (s, 3H). LC/MS (ESI) 196.
Reference: [1] Patent: WO2004/108683, 2004, A1, . Location in patent: Page 561-562
  • 2
  • [ 75-09-2 ]
  • [ 610-36-6 ]
  • [ 84228-45-5 ]
Reference: [1] Patent: US5663357, 1997, A,
  • 3
  • [ 18959-17-6 ]
  • [ 84228-45-5 ]
Reference: [1] Journal of the Chemical Society, 1905, vol. 87, p. 1265
  • 4
  • [ 67-56-1 ]
  • [ 610-36-6 ]
  • [ 84228-45-5 ]
Reference: [1] Patent: US6342602, 2002, B1, . Location in patent: Page column 20
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