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[ CAS No. 712353-75-8 ] {[proInfo.proName]}

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Chemical Structure| 712353-75-8
Chemical Structure| 712353-75-8
Structure of 712353-75-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 712353-75-8 ]

CAS No. :712353-75-8 MDL No. :MFCD17011792
Formula : C13H15NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :RWBJCFIEUAGKDV-UHFFFAOYSA-N
M.W : 233.26 Pubchem ID :46835622
Synonyms :

Calculated chemistry of [ 712353-75-8 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.03
TPSA : 46.61 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) : -7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 0.84
Log Po/w (WLOGP) : 0.85
Log Po/w (MLOGP) : 0.78
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 1.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.88
Solubility : 3.08 mg/ml ; 0.0132 mol/l
Class : Very soluble
Log S (Ali) : -1.4
Solubility : 9.25 mg/ml ; 0.0397 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.0849 mg/ml ; 0.000364 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 712353-75-8 ]

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 [ 712353-75-8 ]

* 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 [ 712353-75-8 ]
  • Downstream synthetic route of [ 712353-75-8 ]

[ 712353-75-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 712353-74-7 ]
  • [ 712353-75-8 ]
YieldReaction ConditionsOperation in experiment
69%
Stage #1: With potassium carbonate In toluene for 7.66 h; Heating / reflux
Stage #2: With oxalic acid In water for 6.5 h; Heating / reflux
A mixture of an hydrous K2CO3 (3.2g, 23.2mmol, 5eq) and 18-crown-6 (azetroped several times with toluene) (122mg, 0. 464MMOL, 10MOLpercent) in dry toluene (4ML), under nitrogen, was heated to reflux and then treated, dropwise, over 40min, with a solution of N- (4-METHOXY- BENZYL)-N- (2-METHOXYCARBONYL-ETHYL)-MALONAMIC acid methyl ester. After 7h at reflux the reaction was diluted with water (4ML) and toluene (4ml), then cooled to 0° and carefully acudified to pH 1.7 with 0. 1N HC1. The mixture was then extracted several times with CH2C12 (3X80ML) and the combined organics dried and evaporated to a brown oil (1.33g). The brown oil was treated with 10percent aqueous oxalic acid and heated to reflux for 6.5h. The mixture was then extracted repratedly with CH 2CL2 and the combined organics dried and evaporated to a dirty yellow oil (1.03g). The crude material was purified on silica gel using (CH2CL2 : MEOH 30: 1) as eluent to give 1- (4-METHOXY-BENZYL)- piperidine-2,4-dione as a pale brown solid (750mg, 69percent) ; (300MHZ, CDC1 3) 2. 52 (T, J = 5.7HZ, 2H), 3.41 (s, 2H), 3.47 (t, J = 5.7Hz, 2H), 3.80 (s, 3H), 4.62 (s, 2H), 6.16-6. 88 (m, 2H), 7.20 (m, 2H).
Reference: [1] Patent: WO2004/52885, 2004, A1, . Location in patent: Page 130-132
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