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[ CAS No. 374898-01-8 ] {[proInfo.proName]}

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Chemical Structure| 374898-01-8
Chemical Structure| 374898-01-8
Structure of 374898-01-8 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Moor, Sarah R. ; Howard, James R. ; Herrera, Brenden T. , et al. DOI: PubMed ID:

Abstract: A novel screening protocol was developed using a combination of a fluorescent indicator displacement assay and a CD (CD) active Fe(II) complex to determine concentration and enantiomeric excess (ee) of α-chiral amines, resp. The analyte concentration is quantified with a pre-formed non-fluorescent imine, where transmission with the chiral amine results in displacement of the fluorophore 2-naphthylamine. After discerning the concentration of amine via fluorescence in a well-plate reader, the analyte is then incorporated into a three-component octahedral Fe(II) assembly for ee determination using an EKKO CD plate-reader. With these two assays, both the ee and yield of asym. transformations of 192 samples could be determined with acceptable errors in under 15 min (not counting the preparation time). This combined speed and accuracy provides an attractive solution to overcoming anal. bottlenecks when creating α-chiral amines.

Keywords: Circular Dichroism ; Fluorescence ; High-throughput screening ; Indicator displacement assay

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Product Details of [ 374898-01-8 ]

CAS No. :374898-01-8 MDL No. :MFCD03093090
Formula : C8H10FN Boiling Point : -
Linear Structure Formula :- InChI Key :QGCLEUGNYRXBMZ-ZCFIWIBFSA-N
M.W : 139.17 Pubchem ID :6950187
Synonyms :

Calculated chemistry of [ 374898-01-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.88
TPSA : 26.02 ?2

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) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.89
Solubility : 1.8 mg/ml ; 0.013 mol/l
Class : Very soluble
Log S (Ali) : -1.43
Solubility : 5.22 mg/ml ; 0.0375 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.73
Solubility : 0.262 mg/ml ; 0.00188 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 374898-01-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P210-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P403+P235-P405-P501 UN#:2735
Hazard Statements:H227-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 374898-01-8 ]

* 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 [ 374898-01-8 ]

[ 374898-01-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 374898-01-8 ]
  • [ 56844-12-3 ]
  • [ 1580893-98-6 ]
YieldReaction ConditionsOperation in experiment
81% In butan-1-ol; at 145℃; for 24h; General procedure: Compound 1 (1.00 g, 4.01 mmol) was mixed with the benzylamine (12.03 mmol) and 1-butanol (3.5 mL) and agitated at 145 C for 18-24 h. Then the mixture was cooled to rt, diluted with water (50 mL) and diethyl ether (150 mL) or EtOAc (150 mL). After phase separation, the water phase was extracted with more diethyl ether (2 × 50 mL) or EtOAc (2 × 50 mL). The combined organic phases were washed with saturated aq NaCl solution (50 mL), dried over anhydrous Na2SO4, filtered and concentrated in vacuo, before the crude oil was dried under reduced pressure to constant weight to remove excess benzylamine. The compounds were purified by silica-gel column chromatography or crystallized as specified for each individual compound.
  • 2
  • [ 120-36-5 ]
  • [ 374898-01-8 ]
  • N-[(R)-1-(4-fluorophenyl)ethyl]-(R)-2-(2,4-dichlorophenoxy)propanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃; for 16h; General procedure: To solutions of 2-(2,4-dichlorophenoxy)propanoic acid(100 mg, 0.43 mmol) in DMF (2 mL) were added 2-(7-azabenzotriazol-1-yl)-1,1,3,3-tetramethyl uronium hexafluorophosphate(HATU; 200 mg, 0.53 mmol), the correspondingbenzylamines (0.50 mmol), and diisopropylethylamine (100 lL,0.57 mmol). The resulting mixtures were stirred at room temperaturefor 16 h, then poured into water (20 mL). The aqueousmixtures were then stirred at room temperature until solids precipitate.The solids were filtered, rinsed with water, and dried toprovide solids that were recrystallized from CH2Cl2/hexane to providethe products 27a-p. With the exception of 27d and 27e, theremaining compounds were isolated as inseparable mixtures ofdiastereomers; where possible, the matched pairs of NMR signalsare noted.
  • 3
  • [ 628-36-4 ]
  • [ 374898-01-8 ]
  • C10H10FN3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
42% With pyridine; chloro-trimethyl-silane; triethylamine; at 80℃; for 15h; To a solution of compound (R)-4-fluoro-beta-methylbenzylamine HCl (1.32 g, 7.57 mmol) and Int 11-a (2 g, 22.7 mmol) in pyridine (40 mL) was added TMSCl (12.7 g, 113 mmol) and TEA (5.3 g, 53 mmol). The mixture was allowed to stir at 80° C. for about 15 hours, cooled then treated with 200 mL of EtOAc. The mixture was filtered and the filtrate was concentrated in vacuo and chromatographed to provide 0.61 g (42percent) of compound Int 11-1 as yellow oil. 1H NMR (CD3OD) delta 8.66 (s, 2H), 7.43-7.39 (m, 2H), 7.18-7.14 (m, 2H), 5.69 (q, J=6.8 Hz, 1H), 1.88 (d, J=6.8 Hz, 3H). MS-ESI (m/z): 192 (M+H)+.
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