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[ CAS No. 114715-39-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 114715-39-8
Chemical Structure| 114715-39-8
Structure of 114715-39-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 114715-39-8 ]

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Product Details of [ 114715-39-8 ]

CAS No. :114715-39-8 MDL No. :MFCD00082638
Formula : C11H16N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HBVNLKQGRZPGRP-LLVKDONJSA-N
M.W : 176.26 Pubchem ID :1519354
Synonyms :

Calculated chemistry of [ 114715-39-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.04
TPSA : 29.26 ?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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 1.01
Log Po/w (WLOGP) : 0.69
Log Po/w (MLOGP) : 1.46
Log Po/w (SILICOS-IT) : 1.52
Consensus Log Po/w : 1.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.78
Solubility : 2.93 mg/ml ; 0.0166 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 10.8 mg/ml ; 0.0611 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.39 mg/ml ; 0.00221 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 114715-39-8 ]

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

Application In Synthesis of [ 114715-39-8 ]

* 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 [ 114715-39-8 ]

[ 114715-39-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 24424-99-5 ]
  • [ 114715-39-8 ]
  • [ 131878-23-4 ]
YieldReaction ConditionsOperation in experiment
65.2% Sodium bicarbonate (5.92?g, 70.5?mmol) in 118?mL of deionized water was added to (3R)-(+)-benzylaminopyrrolidine 1a (5.00?g, 28.4?mmol) solution in 118?mL of acetonitrile and the mixture was stirred at room temperature for 10?min. Di-tert-butyl dicarbonate (6.22?g, 28.5?mmol) was then added and the mixture was stirred at room temperature overnight. After the reaction, the solution was concentrated under reduced pressure and the residue was extracted with dichloromethane three times. The combined organic layers were dried over anhydrous sodium sulfate, filtered and concentrated. The residue was purified with flash column chromatography (methanol: dichloromethane?=?2:98). Removing the solvent in vacuo provided 4.24?g of tert-butyl (R)-(1-benzylpyrrolidin-3-yl)carbamate (65.2% yield). 1H NMR (400?MHz, CDCl3) delta 7.36-7.26 (m, 5H), 4.86 (bs, 1H), 4.18 (bs, 1H), 3.61 (s, 2H), 2.79 (bs, 1H), 2.65-2.61 (m, 1H), 2.54 (d, J?=?8.0?Hz, 1H), 2.34-2.25 (m, 2H), 1.61-1.51 (m, 1H), 1.46 (s, 9H). [alpha]D +2.5 (c 0.620, CHCl3).
  • 2
  • [ 17794-48-8 ]
  • [ 114715-39-8 ]
  • [ 226228-88-2 ]
YieldReaction ConditionsOperation in experiment
69% Manufacturing Example 2 N-[(1-benzylpyrrolidine-(3R)-yl-carbamoyl)-methyl]-3-trifluoromethylbenzamide 10.74 g (43.4 mmol) (3-trifluoromethylbenzoylamino)-acetic acid and 6.58 g (65.10 mmol, 1.5 eq.) N-methylmorpholine described at manufacturing example 1 dissolved into 80 ml tetrahydrofuran under argon gas. After cooling at -10 C., 7.11 g (52.08 mmol, 1.2 eq.) of isobutylchloroformate was diluted with 10 ml tetrahydrofuran and was added dropwise slowly into reaction solution. It was stirred at the same temperature and 8.03 g (45.57 mmol, 1.1 eq.) (3R)-(-)-1-benzyl-3-aminopyrrolidine was diluted with 10 ml tetrahydrofuran and was added dropwise slowly. After mixing at -10 C. for one hour, 100 ml purified water was added. It was three times continuously extracted with 100 ml ethyl acetate and organic layer was recovered. It was dried with anhydrous magnesium sulfate, decompressed and concentrated. After residues are solidified with t-butylmethylether and filtered, 12.18 g (69%) target compound as white solid was yielded. 1H NMR (400 MHz, DMSO-d6) 1.62-1.66 (1H, m), 2.26-2.36 (2H, m), 2.54-2.59 (1H, m), 2.63-2.66 (1H, m), 2.89-2.93 (1H, m), 3.62 (2H, d), 4.10 (2H, d), 4.46-4.90 (1H, m), 6.45 (1H, br s), 7.15 (1H, br s), 7.29-7.34 (5H, m), 7.59 (1H, t), 7.78 (1H, d), 8.00 (1H, d), 8.11 (1H, s)
  • 3
  • [ 17794-48-8 ]
  • [ 114715-39-8 ]
  • (S)-1-benzyl-3-[N-{3-(trifluoromethyl)benzoyl}glycyl]aminopyrrolidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% With 4-methyl-morpholine; isobutyl chloroformate; In tetrahydrofuran; at -10℃; for 1h;Inert atmosphere; Manufacturing example 2: N-[(1-benzylpyrrolidine-(3R)-yl-carbamoyl)-methyl]-3-triflu oromethylbenzamide [Show Image] 10.74 g (43.4 mmol)(3-trifluoromethylbenzoylamino)-acetic acid and 6.58 g (65.10 mmol, 1.5 eq.) N-methylmorpholine described in manufacturing example 1 were dissolved into 80 ml tetrahydrofuran under argon gas. After cooling at -10C 7.11 g (52.08 mmol, 1.2 eq.) of isobutylchloroformate were diluted with 10 ml tetrahydrofuran and were added dropwise slowly into reaction solution. It was stirred at the same temperature and 8.03 g (45.57 mmol, 1.1 eq.) (3R)-(-)-1-benzyl-3-aminopyrro -lidine were diluted with 10 ml tetrahydrofuran and added dropwise slowly. After mixing at -10C for one hour, 100 ml purified water were added. It was three times continuously extracted with 100 ml ethyl acetate and the organic layer was recovered. It was dried with anhydrous magnesium sulfate, decompressed and concentrated. After residues were solidified with t-butylmethylether and filtered, 12.18 g (69%) target compound as white solid were yielded. 1H NMR(400MHz,DMSO-d6) 1.62-1.66(1H,m), 2.26-2.36(2H,m), 2.54-2.59(1H,m), 2.63-2.66(1H,m), 2.89-2.93(1H,m), 3.62(2H,d), 4.10(2H,d), 4.46-4.90(1H,m), 6.45(1H,br s), 7.15(1H,br s), 7.29-7.34(5H,m), 7.59(1H,t), 7.78(1H,d), 8.00(1H,d), 8.11(1H,s)
  • 4
  • [ 131878-23-4 ]
  • [ 114715-39-8 ]
YieldReaction ConditionsOperation in experiment
With trifluoroacetic acid; In dichloromethane; To a mixture of tert-butyl (R)-pyrrolidin-3-ylcarbamate (50 mg, 0.27 mmol) in 1,2- dichloroethane (1.5 mL) was added benzaldehyde (0.055 mL, 0.54 mmol) followed by NaBH(OAc)3 (171 mg, 0.81 mmol). The mixture was stirred at room temperature for 4 h and then water was added. The mixture was extracted with ethyl acetate, washed with brine, dried over MgSO4, and concentrated in vacuo. To a mixture of crude compound in dichloromethane (3 mL) was added trifluoroacetic acid (0.5 mL). The mixture was allowed to stir overnight and extracted with UCT SPE CUBCX cartridge. The extract was concentrated in vacuo and the crude product was used for the next step without further purification
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