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[ CAS No. 944742-29-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 944742-29-4
Chemical Structure| 944742-29-4
Chemical Structure| 944742-29-4
Structure of 944742-29-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 944742-29-4 ]

CAS No. :944742-29-4 MDL No. :MFCD13191851
Formula : C9H7FN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VWAQAXQCMOLAKY-UHFFFAOYSA-N
M.W : 194.16 Pubchem ID :135742289
Synonyms :

Calculated chemistry of [ 944742-29-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.81
TPSA : 54.98 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) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 0.78
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.0
Solubility : 1.95 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (Ali) : -1.52
Solubility : 5.93 mg/ml ; 0.0305 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.0439 mg/ml ; 0.000226 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 944742-29-4 ]

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 [ 944742-29-4 ]

* 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 [ 944742-29-4 ]
  • Downstream synthetic route of [ 944742-29-4 ]

[ 944742-29-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 601517-02-6 ]
  • [ 64-18-6 ]
  • [ 944742-29-4 ]
YieldReaction ConditionsOperation in experiment
0.8 g at 100℃; for 1 h; To a mixture of formic acid (11.43 mL, 298 mmol) and sulfuric acid (0.866 mL, 16.25 mmol) was added 2-amino-6-fluoro-4-methoxybenzonitrile (0.9 g, 5.42 mmol) in portions. The reaction mixture was stirred at 100° C. for 1 hour, cooled to ambient temperature, and poured into 80 mL of an ice-water mixture. The resulting precipitate was collected by vacuum filtration and dried in vacuo to provide the title intermediate (0.8 g, 4.12 mmol) as an off-white solid. LC/MS (ESI+) m/z=195 (M+H)
0.8 g at 100℃; for 1 h; To a mixture of formic acid (11.43 mL, 298 mmol) and sulfuric acid (0.866 mL, 16.25 mmol) was added 2-amino-6-fluoro-4-methoxybenzonitrile (0.9 g, 5.42 mmol) in portions. The reaction mixture was stirred at 100 °C for 1 hour, cooled to ambient temperature, and poured into 80 mL of an ice-water mixture. The resulting precipitate was collected by vacuum filtration and dried in vacuo to provide the title intermediate (0.8 g, 4.12 mmol) as an off-white solid. LC/MS (ESI+) m/z = 195 (M+H)+
0.8 g at 100℃; for 1 h; To a mixture of formic acid (11.43 mL, 298 mmol) and sulfuric acid (0.866 mL, 16.25 mmol) was added 2-amino-6-fluoro-4-methoxybenzonitrile (0.9 g, 5.42 mmol) in portions. The reaction mixture was stirred at 100° C. for 1 hour, cooled to ambient temperature, and poured into 80 mL of an ice-water mixture. The resulting precipitate was collected by vacuum filtration and dried in vacuo to provide the title intermediate (0.8 g, 4.12 mmol) as an off-white solid. LC/MS (ESI+) m/z=195 (M+H).
0.8 g at 100℃; for 1 h; To a mixture of formic acid (11.43 mL, 298 mmol) and sulfuric acid (0.87 mL, 16.25 mmol) was added 2-amino-6- fluoro-4-methoxybenzonitrile (0.9 g, 5.42 mmol) in portions. The reaction mixture was stirred at 100 °C for 1 h, cooled to RT, and poured into 80 mL of an ice-water mixture. The resulting precipitate was collected by vacuum filtration and dried in vacuo to provide the title intermediate (0.8 g, 4.12 mmol) as an off-white solid. LC/MS (ESI+) m/z = 195 (M+H) +.

Reference: [1] Patent: US2014/213581, 2014, A1, . Location in patent: Paragraph 0635
[2] Patent: WO2014/138484, 2014, A1, . Location in patent: Page/Page column 146
[3] Patent: US2015/38497, 2015, A1, . Location in patent: Paragraph 0799
[4] Patent: WO2016/22724, 2016, A1, . Location in patent: Page/Page column 319
  • 2
  • [ 601517-02-6 ]
  • [ 944742-29-4 ]
Reference: [1] Patent: US2014/107109, 2014, A1, . Location in patent: Page/Page column
[2] Patent: US2014/249104, 2014, A1, . Location in patent: Page/Page column
  • 3
  • [ 123843-66-3 ]
  • [ 944742-29-4 ]
Reference: [1] Patent: US2014/107109, 2014, A1,
[2] Patent: US2014/213581, 2014, A1,
[3] Patent: US2014/249104, 2014, A1,
[4] Patent: WO2014/138484, 2014, A1,
[5] Patent: US2015/38497, 2015, A1,
[6] Patent: WO2016/22724, 2016, A1,
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