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[ CAS No. 885520-14-9 ] {[proInfo.proName]}

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Chemical Structure| 885520-14-9
Chemical Structure| 885520-14-9
Structure of 885520-14-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 885520-14-9 ]

CAS No. :885520-14-9 MDL No. :MFCD07781404
Formula : C7H4FN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZLWWUZPPDBZERM-UHFFFAOYSA-N
M.W : 181.12 Pubchem ID :24728154
Synonyms :

Calculated chemistry of [ 885520-14-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.87
TPSA : 74.5 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.59
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 2.03
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.825 mg/ml ; 0.00455 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.404 mg/ml ; 0.00223 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.488 mg/ml ; 0.00269 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 885520-14-9 ]

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 [ 885520-14-9 ]

* 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 [ 885520-14-9 ]
  • Downstream synthetic route of [ 885520-14-9 ]

[ 885520-14-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 168770-44-3 ]
  • [ 885520-14-9 ]
YieldReaction ConditionsOperation in experiment
43.5% With acetic acid; sodium nitrite In water at 0 - 20℃; for 6 h; Starting material 5b (50 mg, 0.294 mmol) was dissolved in AcOH (10 mL).Add an aqueous solution (3 mL) of sodium nitrite (44.6 mg, 0.588 mmol) at 0 ° C, add rt, stir for 6 h;TLC showed that the starting material was completely reacted, and finally received 18.3 mg of an orange powder, yield: 43.5percent.
43.5% With acetic acid; sodium nitrite In water at 0 - 20℃; for 6 h; Starting material 3a (50 mg, 0.294 mmol) was dissolved in AcOH (10 mL). An aqueous solution (3 mL) of sodium nitrite (44.6 mg, 0.588 mmol) was added at 0 °C. After the addition, rt was stirred for 6 h; TLC showed that the starting material was completely reacted. Finally, 18.3 mg of orange powder was obtained, and the yield was 43.5percent.
Reference: [1] Patent: CN108689937, 2018, A, . Location in patent: Paragraph 0081; 0082; 0087; 0088
[2] Patent: CN108689936, 2018, A, . Location in patent: Paragraph 0048; 0054; 0055
[3] Patent: WO2010/127855, 2010, A1, . Location in patent: Page/Page column 153; 154
[4] Patent: WO2014/14794, 2014, A2, . Location in patent: Page/Page column 80
[5] Patent: WO2008/110863, 2008, A1, . Location in patent: Page/Page column 27
  • 2
  • [ 102735-88-6 ]
  • [ 885520-14-9 ]
Reference: [1] Patent: WO2014/14794, 2014, A2,
[2] Patent: WO2008/110863, 2008, A1,
[3] Patent: CN108689937, 2018, A,
[4] Patent: CN108689936, 2018, A,
  • 3
  • [ 446-10-6 ]
  • [ 885520-14-9 ]
Reference: [1] Patent: WO2014/14794, 2014, A2,
[2] Patent: WO2008/110863, 2008, A1,
  • 4
  • [ 352-32-9 ]
  • [ 885520-14-9 ]
Reference: [1] Patent: CN108689937, 2018, A,
[2] Patent: CN108689936, 2018, A,
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