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[ CAS No. 226888-37-5 ] Methyl 2-(4-fluoro-3-nitrophenyl)acetate

Cat. No.: A131024
Chemical Structure| 226888-37-5
Chemical Structure| 226888-37-5
Structure of 226888-37-5 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
95% 100mg $9.00 in stock in stock Login
95% 250mg $14.00 in stock in stock Login
95% 1g $23.00 in stock in stock Login
95% 5g $60.00 in stock in stock Login
95% 25g $213.00 in stock in stock Login

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* Storage: Sealed in dry,Room Temperature

* Shipping: Normal

Quality Control of [ 226888-37-5 ]

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Product Citations

Product Details of [ 226888-37-5 ]

CAS No. :226888-37-5 MDL No. :MFCD09909451
Formula : C9H8FNO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XRTVFSTWEJOKNN-UHFFFAOYSA-N
M.W : 213.16 Pubchem ID :22742120
Synonyms :

Calculated chemistry of [ 226888-37-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.09
TPSA : 72.12 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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 0.35
Consensus Log Po/w : 1.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 1.26 mg/ml ; 0.00593 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.364 mg/ml ; 0.00171 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.55
Solubility : 0.606 mg/ml ; 0.00284 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 226888-37-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 226888-37-5 ]

* 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 [ 226888-37-5 ]
  • Downstream synthetic route of [ 226888-37-5 ]

[ 226888-37-5 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 226888-37-5 ]
  • [ 192508-36-4 ]
Reference: [1] Tetrahedron, 1999, vol. 55, # 16, p. 5089 - 5112
  • 2
  • [ 67-56-1 ]
  • [ 192508-36-4 ]
  • [ 226888-37-5 ]
YieldReaction ConditionsOperation in experiment
97% at 80℃; A mixture of 2-(4-fluoro-3-nitrophenyl)acetic acid (28.8 g, 0.14 mmol) and cone. H2S04 (10 ml_) in MeOH (30 ml_) was stirred at 80°C overnight. The resulting mixture was quenched with ice water and extracted with EtOAc. The organic layer was washed with sat. NaHC03 aq. solution and brine, dried over Na2S04, filtered and concentrated to give the title compound (30 g, 97percent yield) as a yellow oil. LCMS (ESI) m/z calcd for C9H8FN04: 213.04. Found: 214.26 (M+1)+.
87% for 2 h; 4-fluoro-3-nitrophenylacetic acid (4. 55g, 22.9 MMOL) was suspended in 50 ml MEOH and added 0.15 mi H2SO4 followed by reflux for 2h. After cooling the reaction mixture was poured into water and then added NAHCO3 until PH>7. The extraction with EtOAc, drying with MGS04 and evaporation in vacuo gave 5e. Yield 4. 259, 87percent.
Reference: [1] Patent: WO2018/116107, 2018, A1, . Location in patent: Page/Page column 26
[2] Patent: WO2004/89912, 2004, A1, . Location in patent: Page 25
[3] Patent: US2003/207926, 2003, A1, . Location in patent: Page/Page column 42
[4] Patent: WO2013/131408, 2013, A1, . Location in patent: Page/Page column 83
  • 3
  • [ 67-56-1 ]
  • [ 157662-77-6 ]
  • [ 226888-37-5 ]
Reference: [1] Tetrahedron, 1999, vol. 55, # 16, p. 5089 - 5112
  • 4
  • [ 67-56-1 ]
  • [ 949570-83-6 ]
  • [ 226888-37-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 17, p. 4162 - 4176
  • 5
  • [ 453-71-4 ]
  • [ 226888-37-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 17, p. 4162 - 4176
  • 6
  • [ 400-94-2 ]
  • [ 226888-37-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 17, p. 4162 - 4176
  • 7
  • [ 405-50-5 ]
  • [ 226888-37-5 ]
Reference: [1] Patent: WO2013/131408, 2013, A1,
[2] Patent: WO2018/116107, 2018, A1,
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