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[ CAS No. 218609-00-8 ] {[proInfo.proName]}

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Chemical Structure| 218609-00-8
Chemical Structure| 218609-00-8
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Quality Control of [ 218609-00-8 ]

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Product Details of [ 218609-00-8 ]

CAS No. :218609-00-8 MDL No. :MFCD01076280
Formula : C15H20FNO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KEGMJLZICKHWIR-GFCCVEGCSA-N
M.W : 297.32 Pubchem ID :7021573
Synonyms :

Calculated chemistry of [ 218609-00-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 76.11
TPSA : 75.63 ?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) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.66

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.316 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (Ali) : -3.79
Solubility : 0.0487 mg/ml ; 0.000164 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.85
Solubility : 0.042 mg/ml ; 0.000141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.85

Safety of [ 218609-00-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 218609-00-8 ]

* 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 [ 218609-00-8 ]

[ 218609-00-8 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 504-78-9 ]
  • [ 218609-00-8 ]
  • [1-(4-fluoro-benzyl)-3-oxo-3-thiazolidin-3-yl-propyl]-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
  • 2
  • [3-diazo-1-(4-fluoro-benzyl)-2-oxo-propyl]-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
  • [ 218609-00-8 ]
  • 3
  • (R)-N-(tert-butoxycarbonyl)-4-fluorophenylalanine [ No CAS ]
  • [ 218609-00-8 ]
  • 4
  • [ 218609-00-8 ]
  • (R)-3-Amino-4-(4-fluoro-phenyl)-1-thiazolidin-3-yl-butan-1-one [ No CAS ]
  • 5
  • C18H24FNO6 [ No CAS ]
  • [ 218609-00-8 ]
  • 6
  • [ 847684-67-7 ]
  • [ 218609-00-8 ]
  • [ 872322-55-9 ]
YieldReaction ConditionsOperation in experiment
62% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In acetonitrile; at 100.0℃; for 0.166667h;Microwave irradiation; Intermediate 8: : tert Butyl ((lRi-1-(4-fluorobenzvl)-3-oxo-3-[(2-oxo-1,2,3,4-tetrahvdro- 1,8-naphthyridin-3-yl)aminol propyll carbamate; In a microwave tube was placed 3-amino-3,4-dihydro-1,8-naphthyridin-2(11(at)-one (Intermediate 6,56 mg, 0.24 mmol), (3R)-3-[(tert-butoxycarbonyl)amino]-4-(4- fluorophenyl) butanoic acid (Peptech, CAS Registry No. 218609-00-8 , 70 mg, 0.24 mmol), triethylamine (72 mul, 0.52 mmol), HOBT (35 mg, 0.26 mmol) and EDAC (45 mg, 0.235 mmol) in acetonitrile (5 ml). The reaction was heated by microwave to 100C for 10 minutes. The reaction was repeated on the same scale under the same conditions and the two crude reaction mixtures were then combined for work up and purification. The reaction mixture was evaporated in vacuo to yield a pale yellow solid. This solid was partitioned between water (~30 ml) and DCM (~50 ml). The layers were separated and the aqueous was re-extracted with DCM (2 x -50ml). The organic layers were combined, washed with water (~30 ml) and brine (-3 0 ml) then evaporated to a solid. This solid was triturated with ether then filtered to yield the product as an off white solid (129 mg, 62%). 1H NMR: 1.35 (s, 9H), 2.40 (m, 2H), 2.70 (m, 1 H), 2.90 (br m, 2H), 3 .10 (m, 1H), 3.20 (d, 2H), 3.35 (s, 2H), 4.00 (br m, 1H), 4.10 (m, 1H), 4.60 (m, 1H), 6.75 (t, 1H), 7.05 (m, 1H), 7.10 (t, 2H), 7.25 (m, 2H), 7.65 (br d, 1H), 8.20 (d, 1H), 8.25 (m, 1H); MS: 465 (M+Na)+.
  • 7
  • 3-amino-3,4-dihydro-1,7-naphthyridin-2(1H)-one dihydrochloride [ No CAS ]
  • [ 218609-00-8 ]
  • C23H27FN4O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In acetonitrile; at 100.0℃; for 0.2h;Microwave irradiation; Example 6: (R)-3-Amino-4-(4-fluorophenyl)-N-(2-oxo-1,2,3,4-tetrah-vdro-1,7- nauhthyridin-3-yl) butanamide; In a microwave tube was placed 3-amino-3,4-dihydro-1H 1,7-naphthyridin-2-one dihydrochloride (Intermediate 9, 63 mg, 0.27 mmol), (R)-3-tert-butoxycarbonylamino-4-( 4- fluorophenyl) butanoic acid (80 mg, 0.27 mmol), triethylamine (79 mul, 0.56 mmol), HOBT (40 mg, 0.30 mmol) and EDAC (52 mg, 0.27 mmol) in acetonitrile (5 ml). The reaction was heated by microwave to 100C for 12 minutes. The reaction was repeated on the same scale under the same conditions and the two crude reaction mixtures were then combined for work up and purification. The reaction mixture was evaporated in vacuo to yield a pale yellow solid. This solid was triturated with water then filtered and dried under high vacuum to yield the crude Boc-protected compound. This compound was suspended in dioxan (5 ml) and treated with 4M HCI in dioxan (15 ml). The resulting reaction was stirred over night at ambient temperature. The volatiles were removed under reduced pressure and the resulting residue was partitioned between 1M NaOH solution (-2 ml) and DCM (~30 ml). The layers were separated and the aqueous was re-extracted with DCM (2 x -40 ml). The combined organic layers were evaporated to yield a residue. This residue was loaded onto a l Og SCX-2 column and eluted with MeOH ((at)100 ml). The product was then eluted off using 1% ammonia in methanol. The fractions containing product were combined and evaporated to yield the product as the free base (121 mg, 66%). 1H NMR: 2.10 (m, 1H), 2.20 (m, 1H), 2.55 (m, 1H), 2.65 (m, 1H), 3.00 (t, 1H), 3.10 (m, 1H), 3.10-3.30 (br m, 3H), 4.50 (m, 1H), 7.10 (t, 2H), 7.25 (m, 3H), 8.10 (m, 2H), 8.40 (m, 1H); MS: 343 (M+H)+.
  • 8
  • [ 266353-32-6 ]
  • [ 218609-00-8 ]
  • 3-[2-(tert-butoxycarbonylamino)-2-(methoxycarbonyl)ethenyl]-4-nitropyridine-1-oxide [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% With N,N,N',N'-tetramethylguanidine; In tetrahydrofuran; at -78.0℃; for 3.0h; Intermediate 15: 3-[ 2-(tert-Butoxycarbonviamino)-2-(methoxvcarbonyl)ethenyll-4- nitrojpyridine-1-oxide; Methyl [(tert-butoxycarbonyl)amino](dimethoxyphosphoryl)acetate (1.633 g , 5.5 mmol) was dissolved in dry THF (30 ml) and cooled to-78 C under nitrogen. Tetramethylguanidine (603 mg. , 5.25 mmol) was added and the solution stirred at-78 C for a further 15 mins. A slurry of 4-nitronicotinaldehyde-N-oxide (Eur. J.Med.Chem. 2000, 35(1), 77-82,850 mg, 5 mmol), in dry THF (5 ml) was added and stirred at-78 C for 3 hours. Water (100 ml) was added and the aqueous phase was extracted with ethyl acetate (3x50ml). The combined extracts were washed with water (2 x 20 ml) and brine (20 ml), dried (MgS04) and evaporated under reduced pressure to give a yellow oil, which was triturated with ether to give the title compound (1.08 g, 64%) as a yellow solid. 1H NMR: 1.3 (s, 9H) ; 3.8 (s, 3H) ; 7.1 (s, 1H); 8.15 (m, 2H) ; 8.35 (d, 1H) ; 8.85 (s,lH); MS: 338 (M-H) +.
  • 9
  • (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carbonitrile; 4-methylbenzene-1-sulfonic acid [ No CAS ]
  • [ 218609-00-8 ]
  • tert-butyl N-[(2R)-4-[(2S,3aS,6aS)-2-cyanooctahydrocyclopenta[b]pyrrol-1-yl]-1-(4-fluorophenyl)-4-oxobutan-2-yl]carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; at 20.0℃; for 20.5h; General procedure: A solution of (3R)-3-[[(tert-butoxy)carbonyl]amino]-4-phenylbutanoic acid (compound 17a, 99.6mg, 0.357mmol) in DMF (5mL) was added HOBt (153mg, 1.134mmol) and EDCI (160mg, 0.81mmol). After stirring for 30min compound 24 (100mg, 0.324mmol) and TEA (0.16mL, 1.134mmol) were added. This solution was allowed to stir at room temperature for 20h and then the saturated NaHCO3 was added. The mixture was extracted with EtOAc and washed with saturated NaCl, dried over Na2SO4 and concentrated. The residue was purified with flash chromatography on silica gel, eluted with a mixture of PE/EA (4/1, v/v) to afford 25a (108mg, 85%) as a white solid.
  • 10
  • (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carbonitrile; 4-methylbenzene-1-sulfonic acid [ No CAS ]
  • [ 218609-00-8 ]
  • (2S,3aS,6aS)-1-[(3R)-3-amino-4-(4-fluorophenyl)butanoyl]octahydrocyclopenta[b]pyrrole-2-carbonitrile [ No CAS ]
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