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[ CAS No. 478148-62-8 ] {[proInfo.proName]}

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Chemical Structure| 478148-62-8
Chemical Structure| 478148-62-8
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Product Details of [ 478148-62-8 ]

CAS No. :478148-62-8 MDL No. :MFCD18255510
Formula : C8H5NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :BEVAEUJOJMQCIU-UHFFFAOYSA-N
M.W : 163.13 Pubchem ID :22047515
Synonyms :

Calculated chemistry of [ 478148-62-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.97
TPSA : 63.33 ?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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : 1.11
Log Po/w (WLOGP) : 1.53
Log Po/w (MLOGP) : -1.2
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 0.75

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.04
Solubility : 1.49 mg/ml ; 0.00913 mol/l
Class : Soluble
Log S (Ali) : -2.03
Solubility : 1.51 mg/ml ; 0.00927 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.28
Solubility : 0.86 mg/ml ; 0.00527 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 478148-62-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 478148-62-8 ]

* 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 [ 478148-62-8 ]

[ 478148-62-8 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 478148-61-7 ]
  • [ 478148-62-8 ]
YieldReaction ConditionsOperation in experiment
94% With potassium dihydrogenphosphate; NaClO2; In methanol; water; dimethyl sulfoxide; C17 (850 mg, 5.8 mmol) is dissolved in 10 mL DMSO. KH2PO4 (221 mg, 1.6 mmol) in 3 mL H2O is added and then NaClO2 (920 mg, 8.2 mmol) in 7 mL H2O is added, and the reaction is stirred 3 h at rt. The reaction is diluted with 25 mL water, the pH is adjusted to 10 with 2N NaOH, and the mixture is extracted with 3*20 mL ether. The combined ether layer is discarded. The pH of the aqueous layer is adjusted to 3.5 with 10% aqueous HCl and is extracted with 13*10 mL 10% MeOH/CH2Cl2. The MeOH/CH2Cl2 organic layer is dried over anhydrous Na2SO4, filtered, and concentrated in vacuo to a pale oil. The residual DMSO is removed under a stream of N2 at rt to provide a white paste. The paste is dissolved in MeOH and concentrated to dryness. The white solid is washed with ether and dried to afford crude furo[2,3-c]pyridine-5-carboxylic acid (C18) (94% yield). MS (ESI) for C8H5NO3, 162.8 (M-H)-.
94% With potassium dihydrogenphosphate; NaClO2; In methanol; water; dimethyl sulfoxide; C17 (850 mg, 5.8 mmol) is dissolved in 10 mL DMSO. KH2PO4 (221 mg, 1.6 mmol) in 3 mL water is added and then NaClO2 (920 mg, 8.2 mmol) in 7 mL water is added, and the reaction is stirred 3 h at rt. The reaction is diluted with 25 mL water, the pH is adjusted to 10 with 2N NaOH, and the mixture is extracted with 3*20 mL ether. The combined ether layer is discarded. The pH of the aqueous layer is adjusted to 3.5 with 10% aqueous HCl and is extracted with 13*10 mL 10% MeOH/CH2Cl2. The MeOH/CH2Cl2 organic layer is dried over anhydrous Na2SO4, filtered, and concentrated in vacuo to a pale oil. The residual DMSO is removed under a stream of N2 at rt to provide a white paste. The paste is dissolved in MeOH and is concentrated to dryness. The white solid is washed with ether and dried to afford crude furo[2,3-c]pyridine-5-carboxylic acid (C18) (94% yield). MS (ESI) for C8H5NO3, 162.8 (M-H)-.
94% With sodium chlorite; potassium dihydrogenphosphate; In water; dimethyl sulfoxide; at 20℃; for 3h; C8 (850 mg, 5.8 mmol) is dissolved in 10 mL DMSO. KH2PO4 (221 mg, 1.6 mmol) in 3 mL water is added and then NA102 (920 mg, 8.2 mmol) in 7 mL water is added, and the reaction is stirred 3h at rt. The reaction is diluted with 25 mL water, the pH is adjusted to 10 with 2N NAOH, AND the mixture is extracted with 3 x 20 mL ether. The combined ether layer is discarded. The pH of the aqueous layer is adjusted to 3.5 with 10% aqueous HC1 and is extracted with 13 X 10 mL 10% MEOH/CH2CL2. The MEOH/CH2CL2 organic layer is dried (NA2S04), filtered, and concentrated in vacuo to a pale oil. The residual DMSO is removed under a stream of N2 at rt to provide a white paste. The paste is dissolved in MEOH and is concentrated to dryness. The white solid is washed with ether and dried to afford crude furo [2,3-c] pyridine-5- carboxylic acid C9) (94% YIELD). MS (ESI) FOR CSHSNO3 162.8 (M-H)-.
  • 2
  • [ 478148-62-8 ]
  • [ 6530-09-2 ]
  • [ 478149-53-0 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; HATU; In DMF (N,N-dimethyl-formamide); at 0 - 20℃; for 2.5h; Acid C9 (1.96 g, 12.0 MMOL), DIEA (6.27 mL, 36.0 mmol), and R- (+)-3- aminoquinuclidine dihydrochloride (2. 42 g, 12.1 mmol) are added to DMF (60 mL), and the reaction is cooled in an ice bath. HATU (4.57 g, 12.0 mmol) is added, the solution allowed to warm to rt over 2.5 h, then CONCENTRATED IN VACUO. The residue is stirred with saturated NAHCO3 (30 mL) for 30 min, then extracted with CHC13 (10 X 50 mL). The combined organic layer is dried (NA2S04) and is concentrated in vacuo. The crude material is chromatographed over 130 g slurry-packed silica gel, eluting with 0.5% ammonium hydroxide in 10% MEOH/CHC13. The appropriate fractions are combined and concentrated to a residue.
  • 3
  • [ 478148-60-6 ]
  • [ 478148-62-8 ]
  • 9
  • [ 478148-62-8 ]
  • endo-[2.2.1]-3-Amine [ No CAS ]
  • exo-N-(1-azabicyclo[2.2.1]hept-3-yl)furo[2,3-c]pyridine-5-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
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; EXAMPLE 1(i-e) (-)-N-[endo-1-azabicyclo[2.2.1]hept-3-yl]furo[2,3-c]pyridine-5-carboxamide To a stirred solution of <strong>[478148-62-8]furo[2,3-c]pyridine-5-carboxylic acid</strong> (400 mg, 0.877 mmol) in anhydrous DMF (10 mL) are added DIEA (626 muL, 3.59 mmol) and endo-[2.2.1]-3-Amine (175 mg, 0.877 mmol). The mixture is cooled to 0 C. in an ice bath, and HATU (333 mg, 0.877 mmol) is added in one portion. The reaction mixture is allowed to warm to rt and stir overnight. The solvent is removed in vacuo, and the residue is partitioned between saturated aqueous K2CO3 solution and CHCl3. The aqueous layer is extracted with CHCl3 (2*). The combined organic layers are washed with brine, dried over Na2SO4, filtered and concentrated in vacuo to give 230 mg solid. The racemic mixture is resolved via chromatography using a Chiralcel OJ column. The amides are converted to their fumarate salt forms as described in Step 1b. The (+)-enantiomer ([alpha]25D 31 (c 0.28, MeOH)) gives rise to Example 1-d, and the (-)-enantiomer ([alpha]25D -31 (c 0.30, MeOH)) gives rise to Example 1-e. For Example 1-d: 1H NMR (400 MHz, CD3OD) delta 8.94, 8.46, 8.14, 7.13, 6.71, 4.75-4.70, 3.86-3.79, 3.48-3.42, 3.28-3.21, 2.21-2.03.
  • 10
  • [ 478148-62-8 ]
  • [ 478149-45-0 ]
YieldReaction ConditionsOperation in experiment
92% EXAMPLE 38 N-[(3S)-1-azabicyclo[2.2.2]oct-3-yl]furo[2,3-c]pyridine-5-carboxamide Example 38 is obtained (92% yield) as the free base by coupling acid C18 with (S)-(-)-3-aminoquinuclidine according to Method C with omission of the HCl treatment. HRMS (FAB) calculated for C15H17N3O2+H: 272.1399, found 272.1404 (M+H)+.
  • 11
  • [ 478148-62-8 ]
  • 1-azabicyclo[3.2.2]nonan-3-aminobis(4-methylbenzene sulfonate) [ No CAS ]
  • [ 110-17-8 ]
  • [ 1009629-92-8 ]
  • 12
  • [ 478148-62-8 ]
  • exo-6-amino-8-tert-butoxycarbonyl-8-azabicyclo[3.2.1]octane [ No CAS ]
  • tert-butyl exo-6-(furo[2,3-c]pyridine-5-yl-carbonyl)amino-8-azabicyclo[3.2.1]octane 8-carboxylate [ No CAS ]
  • 13
  • [ 478148-62-8 ]
  • (3R,5R)-1-azabicyclo[3.2.1]octane-3-amine dihydrochloride [ No CAS ]
  • [ 508202-22-0 ]
  • 14
  • [ 478148-62-8 ]
  • [ 137661-31-5 ]
  • [ 478149-53-0 ]
YieldReaction ConditionsOperation in experiment
66% With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In chloroform; at 20℃; for 16.0h; First Step Synthesis of N-(1-Azabicyclo[2.2.2]oct-3(R)-yl)furo[2,3-c]pyridine-5-carboxamide To a solution (10 mL) of <strong>[478148-62-8]furo[2,3-c]pyridine-5-carboxylic acid</strong> (0.16 g, 1.0 mmol) in chloroform, o-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate (0.57 g, 1.5 mmol), diisopropylethylamine (0.70 mL, 4.0 mmol), and (R)-quinuclidine-3-amine hydrochloride (0.20 g, 1.0 mmol) were added, and the resulting mixture was stirred at room temperature. Sixteen hours later, distilled water was added thereto, and the resultant was then extracted with chloroform. The organic layer was washed with brine, then dried over anhydrous sodium sulfate and concentrated. The obtained crude product was purified by silica gel column chromatography (amine silica gel DM1020, Fuji Silysia Chemical Ltd., chloroform alone to chloroform/methanol=98/2) to obtain the title compound (0.18 mg; 66%) as a colorless liquid. 1H-NMR (400 MHz, CDCl3) delta: 1.40-1.55 (1H, m), 1.65-1.74 (2H, m), 1.80-1.90 (1H, m), 2.02-2.06 (1H, m), 2.63-2.70 (1H, m), 2.75-3.00 (4H, m), 3.39-3.46 (1H, m), 4.12-4.20 (1H, m), 6.89-6.92 (1H, m), 7.80 (1H, d, J=2.0 Hz) 8.25-8.35 (1H, m), 8.46-8.49 (1H, m), 8.75-8.78 (1H, m).MS (ESI) [M+H]+272
  • 15
  • [ 478148-62-8 ]
  • [ 137661-31-5 ]
  • PHA-543,613 [ No CAS ]
  • 16
  • [ 478148-62-8 ]
  • N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]furo[2,3-c]pyridine-5-carboxamide, hemi-fumarate salt [ No CAS ]
  • 17
  • [ 478148-62-8 ]
  • [ 708261-37-4 ]
  • 18
  • [ 478148-59-3 ]
  • [ 478148-62-8 ]
  • 19
  • [ 441044-90-2 ]
  • [ 478148-62-8 ]
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; ;