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[ CAS No. 881426-13-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 881426-13-7
Chemical Structure| 881426-13-7
Structure of 881426-13-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 881426-13-7 ]

CAS No. :881426-13-7 MDL No. :N/A
Formula : C10H10F3NO Boiling Point : -
Linear Structure Formula :- InChI Key :AYNNRIXQAVTECA-ZETCQYMHSA-N
M.W : 217.19 Pubchem ID :146012581
Synonyms :

Calculated chemistry of [ 881426-13-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.24
TPSA : 29.1 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) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 3.63
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.243 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (Ali) : -3.02
Solubility : 0.209 mg/ml ; 0.000964 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.73
Solubility : 0.0407 mg/ml ; 0.000187 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 881426-13-7 ]

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

Application In Synthesis of [ 881426-13-7 ]

* 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 [ 881426-13-7 ]

[ 881426-13-7 ] Synthesis Path-Downstream   1~1

  • 1
  • (S)-2,2,2-trifluoro-1-(methyl)ethylamine hydrochloride [ No CAS ]
  • [ 98-88-4 ]
  • [ 881426-13-7 ]
YieldReaction ConditionsOperation in experiment
With pyridine 6 The total yield of the first purified crystals, the second purified crystals, and the third crude crystals was 90%. Enantiomer excess (e. e.) was determined by chiral gas chromatography, after the salt of optically active 1-alkyl-substituted 2,2,2-trifluoroethylamine was converted into a benzamide derivative using excessive benzoyl chloride and pyridine. 1H-NMR spectrum and 19F-NMR spectrum are shown in the following. 1H-NMR (standard substance: TMS, solvent: DMSO-d6), δ ppm: 1.37(d,7.2Hz,3H), 4.24(septet,7.2Hz,1H), 9.24(br,3H). 19F-NMR(standard substance:C6F6, solvent:DMSO-d6), δ ppm: 88.03(d,7.2Hz,3F).
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