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[ CAS No. 403-45-2 ] {[proInfo.proName]}

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Chemical Structure| 403-45-2
Chemical Structure| 403-45-2
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Product Details of [ 403-45-2 ]

CAS No. :403-45-2 MDL No. :MFCD01859863
Formula : C6H4FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 141.10 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 403-45-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.15
TPSA : 50.19 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.98
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : -0.69
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 0.99

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.519 mg/ml ; 0.00368 mol/l
Class : Soluble
Log S (Ali) : -2.82
Solubility : 0.216 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.65
Solubility : 3.15 mg/ml ; 0.0223 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 403-45-2 ]

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

Application In Synthesis of [ 403-45-2 ]

* 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.

  • Downstream synthetic route of [ 403-45-2 ]

[ 403-45-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 403-45-2 ]
  • [ 36805-97-7 ]
  • [ 676560-01-3 ]
  • 2
  • [ 403-45-2 ]
  • [ 75-65-0 ]
  • [ 676560-01-3 ]
YieldReaction ConditionsOperation in experiment
With N,N-dimethylformamide di-tert-butyl acetal; for 3.0h;Heating / reflux; To a stirred and refluxed solution of 6-fluoro-nicotinic acid (0.092 g, 6.52 mmol) in benzene and 2-methyl-propan-2-ol (2: 1,15 : 7 mL) was added dropwise N, N- [DIMETHYLFORMAMIDE] di-tert-butyl acetal (8.2 mL, 29.6 mmol). The reaction mixture was refluxed for 3 hours, cooled to room temperature and partitioned between aqueous [NAHC03] and dichloromethane. The organic layer was washed with water and brine, dried [(MGS04),] filtered, concentrated under reduced pressure and purified by flash chromatography with 15% to 30% ethyl acetate in hexane to provide the titled compound. MS (CI) m/z 197 (M+1) [+] [; IH] NMR (300 MHz, CDC13) [5] ppm 8.82 (d, 1H), 8.38 (m, 1H), 6.98 (d, [1H),] 1.64 (s, 9H).
  • 3
  • [ 403-45-2 ]
  • [ 75-65-0 ]
  • [ 36805-97-7 ]
  • [ 676560-01-3 ]
YieldReaction ConditionsOperation in experiment
In hexane; benzene; Example 40A 6-Fluoro-nicotinic acid tert-butyl ester To a stirred and refluxed solution of 6-fluoro-nicotinic acid (0.092 g, 6.52 mmol) in benzene and 2-methyl-propan-2-ol (2:1, 15:7 mL) was added dropwise N,N-dimethylformamide di-tert-butyl acetal (8.2 mL, 29.6 mmol). The reaction mixture was refluxed for 3 hours, cooled to room temperature and partitioned between aqueous NaHCO3 and dichloromethane. The organic layer was washed with water and brine, dried (MgSO4), filtered, concentrated under reduced pressure and purified by flash chromatography with 15% to 30% ethyl acetate in hexane to provide the titled compound. MS (CI) m/z 197 (M+1)+; 1H NMR (300 MHz, CDCl3) delta ppm 8.82(d, 1H), 8.38(m, 1H), 6.98(d, 1H), 1.64 (s, 9H).
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