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

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3d Animation Molecule Structure of 114715-39-8
Chemical Structure| 114715-39-8
Chemical Structure| 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 : -
Linear Structure Formula :- InChI Key :HBVNLKQGRZPGRP-LLVKDONJSA-N
M.W : 176.26 Pubchem ID :1519354
Synonyms :

Calculated chemistry of [ 114715-39-8 ]

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 Ų

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:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
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.

  • Upstream synthesis route of [ 114715-39-8 ]
  • Downstream synthetic route of [ 114715-39-8 ]

[ 114715-39-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 114715-39-8 ]
  • [ 144043-17-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 8, p. 1495 - 1510
  • 2
  • [ 24424-99-5 ]
  • [ 114715-39-8 ]
  • [ 131878-23-4 ]
YieldReaction ConditionsOperation in experiment
65.2%
Stage #1: With sodium hydrogencarbonate In water; acetonitrile at 20℃; for 0.166667 h;
Stage #2: at 20℃;
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 (65.2percent yield). 1H NMR (400 MHz, CDCl3) δ 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). [α]D +2.5° (c 0.620, CHCl3).
Reference: [1] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 8, p. 1495 - 1510
[2] Journal of Medicinal Chemistry, 2001, vol. 44, # 11, p. 1815 - 1826
[3] Journal of Medicinal Chemistry, 2002, vol. 45, # 3, p. 721 - 739
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