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[ CAS No. 1227509-94-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1227509-94-5
Chemical Structure| 1227509-94-5
Chemical Structure| 1227509-94-5
Structure of 1227509-94-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1227509-94-5 ]

CAS No. :1227509-94-5 MDL No. :MFCD16610401
Formula : C6H5ClFNO Boiling Point : -
Linear Structure Formula :- InChI Key :LLSPCHCQVHEEMW-UHFFFAOYSA-N
M.W : 161.56 Pubchem ID :51040787
Synonyms :

Calculated chemistry of [ 1227509-94-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.33
TPSA : 33.12 Ų

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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 1.36
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 2.27
Consensus Log Po/w : 1.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.35 mg/ml ; 0.00839 mol/l
Class : Soluble
Log S (Ali) : -1.66
Solubility : 3.55 mg/ml ; 0.022 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.295 mg/ml ; 0.00182 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 1227509-94-5 ]

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 [ 1227509-94-5 ]

* 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.

  • Downstream synthetic route of [ 1227509-94-5 ]

[ 1227509-94-5 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 1093880-37-5 ]
  • [ 1227509-94-5 ]
YieldReaction ConditionsOperation in experiment
91% 6-Chloro-2-fluoro-3-pyridinemethanol (9b). A solution of 8b (2.00 g, 12.6 mmol) in MeOH (20 mL) was treated with NaBH4 (479 mg, 12.6 mmol) in portions over 5 min at - -10 C. The reaction was stirred at -10 C for 30 min. 10% aqueous hydrochloric acid was added dropwise to the reaction until pH 1 was reached and MeOH was removed under vacuum. The residue was extracted with CH2CI2 (50 mL x 3). The combined CH2CI2 layers were washed with H20 (50 mL) and brine (50 mL), dried (Na2S04), and concentrated to give 1.99 g of 9b as a white solid. Recrystallization from hexanes/EtOAc gave 1.84 g(91%) of pure 9b: Rf = 0.24 (3:1 hexanes/EtOAc); mp 60-61 C; 1H NMR 7.91 (dd, 1, J = 8.8, 8.0), 7.26 (d, 1, J = 8.0), 4.75 (d, 2, J = 4.8), 2.80 (t, 1, J = 4.8, OH); 13C NMR 159.1 (d, J = 244), 147.1 (d, J = 14), 141.6 (d, J = 6), 121.8 (d, J = 5.3), 121.4 (d, J = 27), 57.7; IR 3230; HRMS (EI) calcd for C6H5NC1F0 (M+) 161.0044, found 161.0052.
  • 2
  • [ 1227509-94-5 ]
  • (2aS,4aR,9aR)-7-chloro-1,2,2a,3,4,4a-hexahydrobenzofuro[2,3-c]cyclobuta[b]pyrrole [ No CAS ]
  • (2aR,4aS,9aS)-7-chloro-1,2,2a,3,4,4a-hexahydrobenzofuro[2,3-c]cyclobuta[b]pyrrole [ No CAS ]
  • 3
  • [ 1227509-94-5 ]
  • [ 1227577-88-9 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride;N,N-dimethyl-formamide; In dichloromethane; at 0 - 25℃; for 6.0h;Inert atmosphere; 6-Chloro-2-fluoro-3-pyridineacetonitrile (lib). A solution of 9b (1.66 g, 10.3 mmol) in 10 mL of CH2C12 was treated with 10 mL of SOCl2 and 5 drops of DMF at 0 C. The resulting solution was stirred at 0 C for 1 h and then warmed to 25 C and stirred for another 5 h. The reaction was concentrated. The residue was dissolved in 50 mL of CH2CI2 and the solution was washed with saturated NaHC03 and brine, dried (Na2S04), and concentrated to give 1.93 g of crude 6-chloro-3-(chloromethyl)-2-fluoropyridine (10b), which was used without further purification. A small portion of crude 10b was recrystallized to give an analytical sample: 1H NMR 7.85 (dd, 1, J = 9.2, 8.0), 7.28 (d, 1, J = 8.0), 4.59 (s, 2); 13C NMR 159.4 (d, J = 246), 148.7 (d, J = 14), 143.2 (d, J = 4.5), 122.2 (d, J = 5.1), 118.2 (d, J = 28), 37.9; IR 1603, 1573, 1437, 1398; HRMS (EI) calcd for C6H4NC12F (M+) 178.9705, found 178.9710. Powdered NaCN (1.10 g, 22.4 mmol) was added to 20 mL of DMSO. The mixture was stirred at 25 C for 20 min. A solution of crude 10b in 5 mL of DMSO was added to the NaCN suspension dropwise over 10 min. The NaCN fully dissolved after addition. The resulting solution was stirred for 1 h at 25 C and cooled to 0 C. Water (100 mL) was added slowly to the reaction and the mixture was extracted with CH2CI2 (50 mL x 3). The combined organic layers were washed with H20 and brine, dried (Na2S04), and concentrated to give 1.50 g of crude lib. Flash chromatography (6: 1 hexanes/EtOAc to 3: 1 hexanes/EtOAc) gave 1.23 g of pure lib. Recrystallization gave 1.10 g (63%) of analytically pure lib: Rf = 0.37 (3: 1 hexanes/EtOAc); mp 47-48 C; 1H NMR 7.89 (dd, 1, J = 9.2, 8.0), 7.33 (d, 1, J = 8.0), 3.78 (s, 2); 13C NMR 159.2 (d, J = 246), 148.9 (d, J = 14), 142.3 (d, J = 4.1), 122.4 (d, J = 5.3), 115.4, 111.2 (d, J = 29), 17.2; IR 2261; HRMS (EI) calcd for C7H4N2C1F (M+) 170.0047, found 170.0055.
  • 4
  • [ 1227509-94-5 ]
  • [ 1261593-73-0 ]
  • 5
  • [ 1227509-94-5 ]
  • [ 1261593-74-1 ]
  • 6
  • [ 1227509-94-5 ]
  • (2aS,4aS,9aR)-rac-7-chloro-1,2,2a,3,4,4a-hexahydrobenzofuro[2,3-c]cyclobuta[b]pyrrol-4-one [ No CAS ]
  • 7
  • [ 1227509-94-5 ]
  • (2aS,4aR,9aR)-rac-7-chloro-1,2,2a,3,4,4a-hexahydrobenzofuro[2,3-c]cyclobuta[b]pyrrole [ No CAS ]
  • 8
  • [ 1227509-94-5 ]
  • phantasmidine trifluoroacetate [ No CAS ]
  • 9
  • [ 1227509-94-5 ]
  • 1-[(2aS,4aR,9aR)-rac-7-chloro-2,2a,4,4a-tetrahydrobenzofuro[2,3-c]cyclobuta[b]pyrrol-3(1H)-yl]-ethanone [ No CAS ]
  • 11
  • [ 1227509-94-5 ]
  • (2aS,4aR,9aR)-7-chloro-1,2,2a,3,4,4a-hexahydrobenzofuro[2,3-c]cyclobuta[b]pyrrole [ No CAS ]
  • 12
  • [ 1227509-94-5 ]
  • [ 1227598-89-1 ]
  • 13
  • [ 1227509-94-5 ]
  • [ 1261593-74-1 ]
  • [ 1227598-64-2 ]
  • 14
  • [ 1227509-94-5 ]
  • (2aR,4aS,9aS)-7-chloro-1,2,2a,3,4,4a-hexahydrobenzofuro[2,3-c]cyclobuta[b]pyrrole [ No CAS ]
  • 15
  • [ 1227509-94-5 ]
  • [ 1380601-17-1 ]
  • 16
  • [ 1227509-94-5 ]
  • [ 1380584-11-1 ]
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