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[ CAS No. 1260650-46-1 ] {[proInfo.proName]}

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Chemical Structure| 1260650-46-1
Chemical Structure| 1260650-46-1
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Product Details of [ 1260650-46-1 ]

CAS No. :1260650-46-1 MDL No. :MFCD11036637
Formula : C10H7ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :MLDOQSZNSGSQMF-UHFFFAOYSA-N
M.W : 195.62 Pubchem ID :53402525
Synonyms :

Calculated chemistry of [ 1260650-46-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.31
TPSA : 23.79 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) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 3.39
Log Po/w (MLOGP) : 2.98
Log Po/w (SILICOS-IT) : 3.87
Consensus Log Po/w : 3.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.197 mg/ml ; 0.001 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.31 mg/ml ; 0.00158 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.2
Solubility : 0.0123 mg/ml ; 0.000063 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 1260650-46-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1260650-46-1 ]

* 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 [ 1260650-46-1 ]

[ 1260650-46-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1260650-46-1 ]
  • [ 1936272-25-1 ]
YieldReaction ConditionsOperation in experiment
Stage #1: C10H7ClFN With diisobutylaluminium hydride In toluene at -10 - 0℃; for 1.5h; Stage #2: With hydrogenchloride; water In toluene at 0℃; 5 Preparation of 2-(2-chloro-4-fluoro-phenyl)-2-cvclopropyl-acet-aldehvde A solution of 2-(2-chloro-4-fluoro-phenyl)-2-cyclopropyl-acetonitrile (31.0 g, 158 mmol, prepared analogous to WO2013064520, page 91 ) in toluene (79 mL) was cooled to 0 °C. Bis(isobutyl)aluminum hydride (174.0 mL, 1.0 mol/L) was added drop wise while keeping the temperature at - 10 to 0 °C. During the addition the color of the reaction mixture became pink. After 1.5 hours the reaction mixture was carefully (strongly exothermic ) quenched with aqueous HCI (37 mass%) at 0 °C. The reaction mixture was allowed to warm to room temperature and diluted with ethyl acetate and water. The layers were separated and the aqueous phase was extracted with ethyl acetate. The combined organic phases were washed with brine, dried over Na2S04, filtered and evaporated to afford 2-(2- chloro-4-fluoro-phenyl)-2-cyclopropyl-acet-aldehyde (31.2 g) as pale yellow oil. The crude product was used directly without further purification. -NMR (CDCI3, δ in ppm): 1.28-1.35 (m, 2H); 1.58-1.65 (m, 2H); 6.87-6.93 (dt, 1 H); 7.06-7.14 (m, 1 H); 7.14-7.21 (m, 1 H); 9.0 (s, 1 H).
  • 2
  • [ 1260650-46-1 ]
  • [ 2230746-12-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: diisobutylaluminium hydride / toluene / 1.5 h / -10 - 0 °C 1.2: 0 °C 2.1: aluminum (III) chloride / chlorobenzene / 20 - 40 °C 2.2: 37 - 50 °C 3.1: (1R)-1- [bis(1,1-dimethylethyl)phosphino]-2-[(1R)-1-[bis(2-methylphenyl)phosphino]ethyl]ferrocene; bis(1,5-cyclooctadiene)rhodium(I) trifluoromethanesulfonate; hydrogen / methanol / 19 h / 50 °C / 7500.75 Torr / Autoclave
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