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[ CAS No. 21906-39-8 ] {[proInfo.proName]}

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Chemical Structure| 21906-39-8
Chemical Structure| 21906-39-8
Structure of 21906-39-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 21906-39-8 ]

CAS No. :21906-39-8 MDL No. :MFCD00000397
Formula : C10H9F3O Boiling Point : -
Linear Structure Formula :- InChI Key :JPHQCDCEBDRIOL-UHFFFAOYSA-N
M.W : 202.17 Pubchem ID :89101
Synonyms :

Calculated chemistry of [ 21906-39-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.22
TPSA : 17.07 ?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) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 3.99
Log Po/w (MLOGP) : 3.1
Log Po/w (SILICOS-IT) : 3.54
Consensus Log Po/w : 3.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.229 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (Ali) : -2.76
Solubility : 0.349 mg/ml ; 0.00172 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0189 mg/ml ; 0.0000933 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 21906-39-8 ]

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 [ 21906-39-8 ]

* 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 [ 21906-39-8 ]

[ 21906-39-8 ] Synthesis Path-Downstream   1~12

  • 1
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  • [ 74-88-4 ]
  • [ 21906-07-0 ]
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  • [ 131-11-3 ]
  • 2-[2-(3-Trifluoromethyl-phenyl)-acetyl]-indan-1,3-dione [ No CAS ]
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  • [ 21906-39-8 ]
  • [ 2038-57-5 ]
  • [ 133795-79-6 ]
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  • [ 42548-78-7 ]
  • [ 52271-40-6 ]
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  • [ 15515-58-9 ]
  • [ 145532-76-9 ]
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  • [ 145532-77-0 ]
  • 9
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  • [ 145533-01-3 ]
  • 10
  • [ 21906-39-8 ]
  • 2-<bis(4-fluorophenyl)methoxy>ethylamine hydrochloride [ No CAS ]
  • 1-methyl-N-<2-<bis(4-fluorophenyl)methoxy>ethyl>-2-(3-trifluoromethylphenyl)-ethylamine [ No CAS ]
  • 11
  • [ 21906-39-8 ]
  • [ 107468-13-3 ]
  • 12
  • [ 21906-39-8 ]
  • [ 135561-75-0 ]
YieldReaction ConditionsOperation in experiment
> 98% With Kluyveromyces marxianus CBS 6556; In ethanol; at 30℃; for 96h;Microbiological reaction; Yeast maintenance medium; Enzymatic reaction; Kluyveromyces marxianus CBS 6556 was stored on agar slants at 4 C. For inoculum preparation, a 250 mL conical Erlen-Meyer flask containing 100 mL of yeast maintenance medium (YMM) (previously autoclaved at 121 C, 1 atm, for 15 min), was inoculated with a single loopful of the microorganisms from the agar slants. The flask was then incubated aerobically at 30 C in a rotary shaker at 200 rpm for 24 h. Next, the growing cultures were inoculated (5% v/v) into a 250 mL conical Erlen-Meyer flask containing 100 mL of YMM and incubated for additional 24 h under the same conditions. These cultures were then used as a final inoculum (1% v/v) into a 1000 mL flask containing 400 mL of YMM. After 24 h of incubation at 30 C in the shaker (200 rpm), a mixture of 100 mg of the ketone 1a-o dissolved in 1 mL of absolute ethanol was added. The reactions were monitored by GC, by collecting suspension aliquots of 1 mL after 1, 3, 4 and 5 days of reaction from each flask: after extraction with ethyl acetate (2 mL), the organic phase was analyzed by GC. After the appropriate conversion, the suspension was centrifuged (3000 rpm, 6 min, 4 C), and the aqueous phase extracted with ethyl acetate (4 × 150 ml). The yellow organic phase was dried over Na2SO4, filtered and evaporated under reduced pressure. The residue was purified by silica gel column chromatography using petroleum ether and ethyl acetate (90:10 or 80:20) as eluent to yield the desired alcohols. [50] and [51]
80% With succinylated alginate yeast cells; In aq. phosphate buffer; at 30 - 35℃; for 24h;pH 7.5;Enzymatic reaction; General procedure: The fermentation medium, in a total volume of 1L, consists of 20gL-1 glucose, 20gL-1 peptone and 10gL-1 yeast extract, to this yeast cells were inoculated, followed by incubation at 28-30C for 48h. After optimal growth, the medium was centrifuged to isolate fermented yeast cells, which were then washed with sterile distilled water. These fermented yeast cells were immobilized different alginate matrix i.e. a) Calcium alginate immobilized yeast beads and b) Succinyl modified alginate immobilized beads as described in our earlier studies [14]. The degree of succinylation was determined by the titration method as described by Wurzburg [15]. To the 4% sodium alginate/succinylated alginate solution, 2% (v/v) of fermented S.cerevisiae cells were added and the resultant cell suspension (107cfu/cm3) was extruded through a needle with diameter-0.5mm injector added as droplets into 2% calcium chloride solution under continuous stirring to get the calcium alginate/succinylated alginate-immobilized beads. Beads having a diameter in the range of 1.5-2.5mm were selected for subsequent fermentation experiments. Cell viability was determined by plate counts. The stability of yeast entrapped in the succinyl alginate matrix (beads) was measured as described in [14]. The binding efficiency of yeast cells in the alginate/functionalized alginate matrix has been confirmed by SEM studies (Fig. 1 ). To the above immobilized yeast cells (10gm in 250mL of phosphate buffer, pH 7.5), the pro-chiral ketones 1a-9a or azido ketones 10a-12a, (100mg/mL) each were added and incubated at 30-37C. The progress of the reactions at different time intervals was monitored by TLC and HPLC. After optimal biotransformation of ketones to respective chiral alcohols the immobilized beads containing yeast cells were separated and reused up to 7 cycles without much loss enzyme activity. Thus collected reaction medium containing products was extracted with equal amounts of ethyl acetate and the products obtained were isolated and purified by column chromatography. The spectral data of all the chiral products synthesized has confirmed by literature [9,10,17-23]. Further the chiral azido alcohols 10b-12b obtained were subjected to hydrogenation by using Pd nanoparticles to obtain chiral amino alcohols.
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