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[ CAS No. 1415380-62-9 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 1415380-62-9
Chemical Structure| 1415380-62-9
Chemical Structure| 1415380-62-9
Structure of 1415380-62-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1415380-62-9 ]

CAS No. :1415380-62-9 MDL No. :MFCD06761981
Formula : C8H9F2N Boiling Point : -
Linear Structure Formula :- InChI Key :KETZXWRRCDXDFT-YFKPBYRVSA-N
M.W : 157.16 Pubchem ID :45072358
Synonyms :

Calculated chemistry of [ 1415380-62-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.84
TPSA : 26.02 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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 2.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.5 mg/ml ; 0.00952 mol/l
Class : Soluble
Log S (Ali) : -1.53
Solubility : 4.64 mg/ml ; 0.0295 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.15 mg/ml ; 0.000957 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 1415380-62-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P210-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405-P501 UN#:2735
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1415380-62-9 ]

* 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 [ 1415380-62-9 ]

[ 1415380-62-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 18355-80-1 ]
  • [ 1415380-62-9 ]
  • (R)-1-(2,3-difluorophenyl)ethanamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With {RuCl(p-cymene)((S)-2,2'-bis(di-p-tolylphosphino)-1,1'-binaphthyl)}Cl; ammonia; hydrogen; ammonium chloride; In methanol; water; at 90℃; under 30003.0 Torr; for 48h;Autoclave; Inert atmosphere; General procedure: General procedure for the asymmetric reductive amination using ammonium chloride as the ammonium salt.All manipulations were done under an atmosphere of nitrogen. The methanol and water were deoxygenated by 5 vacuum/nitrogen cycles prior to use.The reactions were carried out in small autoclaves that can be pressurized to 50 bar. To a 2OmL glass vial is added immol of the oxime, 0,O2Smmol of preformed catalyst, lOmmol NH4CI and 2mL degassed methanol, immol NH3 (added as a 7M solution in methanol) and 20iiL water. The glass vial is put into the parallel autoclave under an atmosphere of nitrogen gas and 40 bar of hydrogen is applied and the autoclave is heated to 90C and agitated. After 48 hours the autoclave is cooled to 20C and then the hydrogen pressure is released. The methanol is evaporated off and NaOH(aq) is added to the residue to pH>11. The mixture is extracted with diethylether. The combined ether fractions are dried over MgSO4, filtered and concentrated under vacuum to afford the amine product. The products were analyzed by chiral HPLC and 1H and 13C NMR spectroscopy and were in accordance with authentic samples.
  • 2
  • [ 1415380-62-9 ]
  • 6-methyl-4-oxo-3,4-dihydrofuro[2,3-d]pyrimidine-5-carboxylic acid [ No CAS ]
  • C16H13F2N3O3 [ No CAS ]
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