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[ CAS No. 234082-33-8 ] {[proInfo.proName]}

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Chemical Structure| 234082-33-8
Chemical Structure| 234082-33-8
Structure of 234082-33-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 234082-33-8 ]

CAS No. :234082-33-8 MDL No. :MFCD09031688
Formula : C18H26N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :SBIWRFCYFYWFLT-UHFFFAOYSA-N
M.W : 334.41 Pubchem ID :11709764
Synonyms :

Calculated chemistry of [ 234082-33-8 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 99.73
TPSA : 59.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.74
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 2.06
Consensus Log Po/w : 2.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.112 mg/ml ; 0.000334 mol/l
Class : Soluble
Log S (Ali) : -3.82
Solubility : 0.0504 mg/ml ; 0.000151 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0985 mg/ml ; 0.000294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.68

Safety of [ 234082-33-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 234082-33-8 ]

* 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 [ 234082-33-8 ]
  • Downstream synthetic route of [ 234082-33-8 ]

[ 234082-33-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 234082-33-8 ]
  • [ 162046-66-4 ]
YieldReaction ConditionsOperation in experiment
87% With sodium hydroxide In ethanol (b)
4-(4-(tert-butoxycarbonyl)piperazin-1-yl)benzoic acid
To a mixture of 4-(4-ethoxycarbonyl-phenyl)-piperazine-1-carboxylic acid tert-butyl ester (10 g, 29.9 mmol) in ethanol (200 mL was added 1 N sodium hydroxide (100 mL).
The reaction mixture was stirred at 70° C. overnight.
The solvent was removed under vacuum and the residue washed twice with ethyl acetate, acidified to pH 6 with 5 N HCl, filtered, and concentrated to dryness to provide the title compound (8 g, 87percent yield) as a white solid. 1H NMR (d6-DMSO, 400 MHz) δ (ppm) 7.74 (m, 2H), 6.92 (m, 2H), 3.90 (m, 2H), 3.42 (m, 2H), 3.25 (m, 4H), 1.38 (s, 9H).
Reference: [1] Patent: US2012/114600, 2012, A1,
[2] ACS Medicinal Chemistry Letters, 2016, vol. 7, # 6, p. 629 - 634
[3] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 7, p. 2089 - 2108
[4] Journal of Medicinal Chemistry, 2006, vol. 49, # 3, p. 1165 - 1181
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