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[ CAS No. 61494-42-6 ] {[proInfo.proName]}

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Chemical Structure| 61494-42-6
Chemical Structure| 61494-42-6
Structure of 61494-42-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 61494-42-6 ]

CAS No. :61494-42-6 MDL No. :MFCD00818219
Formula : C7H6N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :FYKZWVSSOQBABP-UHFFFAOYSA-N
M.W : 198.13 Pubchem ID :10352691
Synonyms :

Calculated chemistry of [ 61494-42-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 46.21
TPSA : 115.38 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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.04
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 0.42
Log Po/w (MLOGP) : -0.43
Log Po/w (SILICOS-IT) : -2.12
Consensus Log Po/w : -0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.2
Solubility : 1.26 mg/ml ; 0.00637 mol/l
Class : Soluble
Log S (Ali) : -3.63
Solubility : 0.046 mg/ml ; 0.000232 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.63
Solubility : 46.0 mg/ml ; 0.232 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 61494-42-6 ]

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 [ 61494-42-6 ]

* 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 [ 61494-42-6 ]
  • Downstream synthetic route of [ 61494-42-6 ]

[ 61494-42-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 17302-46-4 ]
  • [ 61494-42-6 ]
YieldReaction ConditionsOperation in experiment
30% With hydroxylamine hydrochloride; triethylamine In water; dimethyl sulfoxide at 50℃; for 3 h; General procedure: Methyl 5-nitrosalicylate (0.79 g, 4 mmol) in DMSO (8 ml) and hydroxylamine hydrochloride (0.60 g, 8,6 mmol) in H2O (2 ml) were mixed followed by addition of triethylamine (0.80 g, 8 mmol) and mixture was incubated for 3 h at 50 °C. The solution was cooled and poured into water (30 ml) and unreacted ester was removed by filtration. Filtrate was extracted by ethylacetate (50 ml), organic phase was washed with water (40 ml) and brine (40 ml) and dried over Na2SO4. The solvent was removed at reduced pressure, and the raw product that was finally purified by washing with MeCN (3 ml). Yield 30 percent.
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 21, p. 5936 - 5940
[2] Journal of Medicinal Chemistry, 2008, vol. 51, # 12, p. 3357 - 3359
[3] Tetrahedron Letters, 2016, vol. 57, # 48, p. 5301 - 5303
  • 2
  • [ 96-97-9 ]
  • [ 61494-42-6 ]
Reference: [1] Tetrahedron Letters, 2016, vol. 57, # 48, p. 5301 - 5303
[2] Patent: WO2017/178377, 2017, A1, . Location in patent: Page/Page column 47
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