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[ CAS No. 218632-01-0 ] {[proInfo.proName]}

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Chemical Structure| 218632-01-0
Chemical Structure| 218632-01-0
Structure of 218632-01-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 218632-01-0 ]

CAS No. :218632-01-0 MDL No. :MFCD04973417
Formula : C7H3FN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OZXCOGPRBUSXLE-UHFFFAOYSA-N
M.W : 166.11 Pubchem ID :2783399
Synonyms :

Calculated chemistry of [ 218632-01-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.94
TPSA : 69.61 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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.09
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 2.03
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 0.08
Consensus Log Po/w : 1.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.11
Solubility : 1.3 mg/ml ; 0.00783 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.469 mg/ml ; 0.00283 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.14
Solubility : 1.21 mg/ml ; 0.00731 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 218632-01-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 218632-01-0 ]

* 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 [ 218632-01-0 ]
  • Downstream synthetic route of [ 218632-01-0 ]

[ 218632-01-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 218632-01-0 ]
  • [ 63069-50-1 ]
YieldReaction ConditionsOperation in experiment
4.5 g With hydrogenchloride; water; iron In methanol at 22 - 26℃; for 2 h; To a solution of 3-fluoro-4-nitrobenzonitrile (5.0 g, 0.030 mmol) in MeOH (50 mL) were added iron powder (5 g) and conc.HC1 (20 mL). The reaction mass was stirred at RT for 2 h. The reaction mass was filtered. The filtrate was concentrated and then diluted with water, extracted with EtOAc and basified with 10percent NaHCO3 solution. The organic portion wasdried over Na2504 and concentrated to afford 4.5 g of the title product.’H NMR (300 MHz,DMSO-d6): 7.52-7.48 (d, J= 11.7 Hz, 1H), 7.31-7.29 (d, J= 8.1 Hz, 1H), 6.82.-6.76 (d, J=8.7 Hz, 1H), 6.24 (s, 2H).
Reference: [1] Patent: WO2016/55947, 2016, A1, . Location in patent: Page/Page column 56; 57
  • 2
  • [ 218632-01-0 ]
  • [ 107-21-1 ]
  • [ 129421-32-5 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 44, p. 22389 - 22396
  • 3
  • [ 218632-01-0 ]
  • [ 887266-99-1 ]
Reference: [1] Patent: WO2016/55947, 2016, A1,
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