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[ CAS No. 478832-05-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 478832-05-2
Chemical Structure| 478832-05-2
Chemical Structure| 478832-05-2
Structure of 478832-05-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 478832-05-2 ]

CAS No. :478832-05-2 MDL No. :MFCD09743237
Formula : C11H15ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :BWOHUVMBCGXODG-UHFFFAOYSA-N
M.W : 226.70 Pubchem ID :18541766
Synonyms :

Calculated chemistry of [ 478832-05-2 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 65.21
TPSA : 46.33 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) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 1.02
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 0.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.95
Solubility : 2.57 mg/ml ; 0.0113 mol/l
Class : Very soluble
Log S (Ali) : -1.41
Solubility : 8.9 mg/ml ; 0.0392 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.55
Solubility : 0.64 mg/ml ; 0.00282 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 478832-05-2 ]

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

Application In Synthesis of [ 478832-05-2 ]

* 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 [ 478832-05-2 ]
  • Downstream synthetic route of [ 478832-05-2 ]

[ 478832-05-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 478832-03-0 ]
  • [ 478832-05-2 ]
YieldReaction ConditionsOperation in experiment
99% With hydrogenchloride In tetrahydrofuran; 1,4-dioxane at 20℃; In tetrahydrofuran (6 ml) was dissolved tert-butyl 1-benzyl-5-oxo-3-pyrrolidinylcarbamate (480 mg, 1.65 mmol), followed by adding thereto 4N-hydrogen chloride/dioxane (6.0 ml, 24 mmol), and the resulting mixture was stirred overnight at room temperature. After completion of the reaction, diethyl ether (35 ml) was added to the reaction solution, and the resulting mixture was stirred at room temperature for 30 minutes and the precipitate was collected by filtration. The precipitate was washed with diethyl ether and dried to obtain 4-amino-1-benzyl-2-pyrrolidinone hydrochloride (380 mg, 99percent).1H-NMR (DMSO-d6) δ; 2.23 (1H, dd, J=4.0, 17.2Hz), 2.76 (1H, dd, J=8.6, 17.2Hz), 3.22 (1H, dd, J=4.0, 10.8Hz), 3.53 (1H, dd, J=7.7, 10.8Hz), 3.89 (1H, bs), 4.30 (1H, d, J=15.0Hz), 4.45 (1H, d, J=15.0Hz), 7.30 (5H, m), 8.32 (2H, bs).
Reference: [1] Patent: EP1403255, 2004, A1, . Location in patent: Page 79
  • 2
  • [ 5733-86-8 ]
  • [ 478832-05-2 ]
Reference: [1] Patent: EP1403255, 2004, A1,
  • 3
  • [ 51535-00-3 ]
  • [ 478832-05-2 ]
Reference: [1] Patent: EP1403255, 2004, A1,
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