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Chemical Structure| 374898-01-8 Chemical Structure| 374898-01-8

Structure of 374898-01-8

Chemical Structure| 374898-01-8

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CAS No.: 374898-01-8

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Product Citations

Product Citations

Moor, Sarah R. ; Howard, James R. ; Herrera, Brenden T. ; Anslyn, Eric V. ;

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

Purchased from AmBeed: ; ; ;

Alternative Products

Product Details of [ 374898-01-8 ]

CAS No. :374898-01-8
Formula : C8H10FN
M.W : 139.17
SMILES Code : C[C@@H](N)C1=CC=C(F)C=C1
MDL No. :MFCD03093090
InChI Key :QGCLEUGNYRXBMZ-ZCFIWIBFSA-N
Pubchem ID :6950187

Safety of [ 374898-01-8 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H227-H314
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
Class:8
UN#:2735
Packing Group:Ⅲ

Computational Chemistry of [ 374898-01-8 ] Show Less

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 ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

26.02 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.86
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.28
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.94
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

2.3
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.01
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.88

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-1.89
Solubility 1.8 mg/ml ; 0.013 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.43
Solubility 5.22 mg/ml ; 0.0375 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.73
Solubility 0.262 mg/ml ; 0.00188 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.24 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 2.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.4

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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