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[ CAS No. 63126-47-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 63126-47-6
Chemical Structure| 63126-47-6
Structure of 63126-47-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 63126-47-6 ]

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Product Details of [ 63126-47-6 ]

CAS No. :63126-47-6 MDL No. :MFCD00010408
Formula : C6H13NO Boiling Point : -
Linear Structure Formula :C4H8N(CH2OCH3) InChI Key :CHPRFKYDQRKRRK-LURJTMIESA-N
M.W : 115.17 Pubchem ID :671217
Synonyms :

Calculated chemistry of [ 63126-47-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.64
TPSA : 21.26 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 0.2
Log Po/w (WLOGP) : 0.0
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 1.1
Consensus Log Po/w : 0.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.55
Solubility : 32.6 mg/ml ; 0.283 mol/l
Class : Very soluble
Log S (Ali) : -0.21
Solubility : 71.8 mg/ml ; 0.623 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.29
Solubility : 5.95 mg/ml ; 0.0516 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 63126-47-6 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 63126-47-6 ]

* 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 [ 63126-47-6 ]

[ 63126-47-6 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 63126-47-6 ]
  • [ 132898-96-5 ]
  • [ 220509-74-0 ]
YieldReaction ConditionsOperation in experiment
93% With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; chloroform; at 0℃; for 1.5h; Step 2: 5-[(2S)-2-(Methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1H-indole-2,3-dione To a cold suspension of <strong>[132898-96-5]2,3-dioxo-2,3-dihydro-1H-indole-5-sulfonylchloride</strong> (5.28 g, 21.5 mmol) in a 1:1 mixture of THF:CHCl3 (254 mL) was added drop-wise via syringe pump a solution of (S)-(+)-2-(methoxymethyl)-pyrrolidine (3.45 mL, 28.0 mmol, 1.3 eq) (Aldrich) and N,N-diisopropylethylamine (7.49 mL, 43 mmol, 2 eq) in CHCl3 (42 mL) over a period of 70 minutes under a dry N2 atmosphere with cooling in an ice bath. After stirring an additional 20 minutes the mixture was concentrated. The residue was flash chromatographed (Biotage KP silica gel, 98/2 CH2Cl2/CH3OH) to give the title compound as a dark greenish-yellow foam (6.48 g. 93% yield). NMR (400 MHz, DMSO-d6): consistent MS: (API-ES-) m/z 323[M-H].
  • 2
  • [ 63126-47-6 ]
  • [ 132898-96-5 ]
  • [ 220509-85-3 ]
YieldReaction ConditionsOperation in experiment
63.8% With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; chloroform; at 0℃; for 2.5h; Step 1: 5-[(2R)-2-(Methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1H-indole-2,3-dione To a stirred cold suspension of 2,3-dioxo-2,3-dihydro-1H-indol-5-sulfonyl chloride (5.00 g, 20.4 mmol) in a 1:1 mixture of THF: CHCl3 (140 mL) was added dropwise, via syringe pump, a solution of N,N-diisopropylethylamine (7.11 mL, 40.8 mmol, 2 eq) and (R)-2-(Methoxymethyl)pyrrolidine (3.27 mL, 26.5 mmol, 1.3 eq) in CHCl3 (60 mL) over a period of 1.5 hours with cooling in an ice bath. After stirring an additional 1 h, the reaction was concentrated. The crude product was purified on Biotage KP silica gel eluding with 95/5 CH2Cl2/CH3OH followed by a second chromatography on silica gel eluding with EtOAc to give 4.21 g (63.8%) of the title compound. NMR (400 MHz, DMSO-d6): consistent.
  • 3
  • [ 13195-50-1 ]
  • [ 63126-47-6 ]
  • [ 536-74-3 ]
  • (E)-1-[2-(5-nitrothien-2-yl)-1-phenylvinyl]-(2R)-methoxymethylpyrrolidine [ No CAS ]
  • 4
  • [ 516-09-6 ]
  • [ 63126-47-6 ]
  • [ 1035419-85-2 ]
YieldReaction ConditionsOperation in experiment
81% With toluene-4-sulfonic acid; In toluene; at 130℃;Heating / reflux; Example 14: Synthesis of 4-(2(S)-Methoxymethyl-pyrrolidin-1-yl)-3-methyl-5H-furan-2-one.; [Show Image] p-Toluenesulphonic acid monohydrate (15.00 mg, 0.08 mmol) and then (S)-2-methoxymethyl)pyrrolidine (100.00 mg, 0.87 mmol) were added into a mixture of <strong>[516-09-6]4-hydroxy-3-methyl-5H-furan-2-one</strong> (90.00 mg, 0.80 mmol) in dry toluene (5 ml). The reaction mixture was stirred wildly at reflux temperature (130C) and it became a brown transparent solution. Stirring was kept at 130C overnight. The solvent was evaporated in vacuo and the residue was purified by radial chromatography using AcOEt/MeOH (from 100/0 to 100/10 in a 2% polarity increment) to yield 136.70 mg (81%) of 4-(2(S)-Methoxymethyl-pyrrolidin-1-yl)-3-methyl-5H-furan-2-one as a yellow oil. 1H-RMN (400 MHz, CDCl3): 4.89 (d, 1 H, J=15 Hz, 5-CH2 furanone); 4.53 (d, 1 H, J=15 Hz, 5-CH2 furanone); 3.97 (m, 1 H, 2-CH pyrrolidinyl); 3.57 (m, 1 H, 5-CH2 pyrrolodinyl); 3.42 (m, 1 H, 5-CH2 pyrrolodinyl); 3.32 (m and s, 4H, 2-CH2-OMe pyrrolidinyl and O-CH3 pyrrolodinyl); 3.25 (m, 1 H, 2-CH2-OMe pyrrolidinyl); 2.01-1.93 (m, 4H, 3-CH2 pyrrolodinyl, 4-CH2 pyrrolodinyl) 1.92 (s, 3H, CH3 furanone). 13C-RMN (100 MHz, CDCl3): 177.17 (2-CO furanone); 160.31 (4-C=N furanone); 88.70 (3-C(Me)= furanone); 74.47 (2-CH2-Ome, pyrrolidinyl); 66.64 (5-CH2 furanone); 59.29 (O-CH3 pyrrolidinyl); 58.77 (2-CH pyirrolidinyl); 48.66 (5-CH2 pyrrolidinyl); 28.01 (3-CH2 pyrrolidinyl); 22.92 (4-CH2, pyrrolidinyl); 8.98 (3-CH3 furanone).
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