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[ CAS No. 4393-09-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4393-09-3
Chemical Structure| 4393-09-3
Structure of 4393-09-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4393-09-3 ]

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Product Details of [ 4393-09-3 ]

CAS No. :4393-09-3 MDL No. :MFCD00052392
Formula : C9H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LVMPWFJVYMXSNY-UHFFFAOYSA-N
M.W : 167.21 Pubchem ID :78106
Synonyms :

Calculated chemistry of [ 4393-09-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.1
TPSA : 44.48 ?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) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 0.6
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 1.44
Consensus Log Po/w : 1.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.43
Solubility : 6.26 mg/ml ; 0.0374 mol/l
Class : Very soluble
Log S (Ali) : -1.11
Solubility : 13.0 mg/ml ; 0.078 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.341 mg/ml ; 0.00204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 4393-09-3 ]

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 [ 4393-09-3 ]

* 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 [ 4393-09-3 ]

[ 4393-09-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 4393-09-3 ]
  • [ 2934-97-6 ]
  • 2
  • [ 207399-07-3 ]
  • [ 4393-09-3 ]
  • C45H56N3O2(1+)*I(1-) [ No CAS ]
  • 3
  • [ 4393-09-3 ]
  • [ 1204-06-4 ]
  • [ 1610703-54-2 ]
YieldReaction ConditionsOperation in experiment
69% General procedure: To a solution of the acid derivative (1mmol) in CH2Cl2 were added triethylamine (2mmol) and ethyl chloroformate (1mmol), followed by stirring at 0C for 30min. After addition of the appropriate amine derivative (1.2mmol), the mixture was stirred for an additional 1h at 0C. Then, the reaction mixture was warmed to room temperature and stirred overnight. After the solvent was evaporated under reduced pressure, acetone was added, filtered, and evaporated. The residue was dissolved in CH2Cl2, and the organic phase was washed with a 1% NaHCO3 solution and brine, dried over Na2SO4, and evaporated under vacuum. The final residue was purified by flash column chromatography (Combiflash Rf) using CH2Cl2-MeOH (0-5%) as eluents. 4.3.8 (E)-N-(2,3-Dimethoxybenzyl)-3-(1H-indol-3-yl)acrylamide 3h Yield 69%, mp 211-213 C; IR (FTIR/FTNIR-ATR): 1639 cm-1 (C=O), 3206 cm-1 (N-H). 1H NMR (DMSO-d6) delta: 11.56 (1H, s), 8.21 (1H, t, J = 5.6 Hz), 7.91 (1H, d, J = 7.6 Hz), 7.75 (1H, s), 7.63 (1H, d, J = 15.6 Hz), 7.45 (1H, d, J = 7.6 Hz), 7.18 (2H, m), 6.88 (3H, m), 6.71 (1H, d, J = 16 Hz), 4.40 (2H, d, J = 6 Hz), 3.80 (3H, s), 3.76 (3H, s). 13C NMR (DMSO-d6) delta: 166.9, 152.9, 146.9, 138.0, 133.8, 133.5, 131.0, 125.5, 124.5, 122.8, 121.1, 120.9, 120.6, 116.8, 112.9, 112.8, 112.3, 60.8, 56.3, 37.7; HRMS C20H21N2O3 [M+H]+ Calcd 337.1552, Found m/z 337.1544.
  • 4
  • [ 78208-73-8 ]
  • [ 4393-09-3 ]
  • N-(2,3-dimethoxybenzyl)-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20 - 25℃; for 12h;Inert atmosphere; 32) N-(2,3-dimethoxybenzyl)-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide To a solution of the amine (365 mg, 2.17 mmol, 1.0 eq) in DMF (20 mL) were added the acid (365 mg, 2.17 mmol, 1.0 eq), DIEA (1.40 g, 10.85 mmol, 5 eq) and HBTU (987 mg, 2.86 mmol, 1.2 eq) and the reaction mixture was stirred at rt for 12 h. The reaction mixture was then diluted with ethyl acetate (75 mL) and washed with 10% aq HCl (1*50 mL), sat NaHCO3 (1*50 mL) and water (4*50 mL). Organic layer was collected, dried (MgSO4) and evaporated to give a crude product, which was purified by column chromatography (EtOAc/Hexane 10% to 50%) to give the desired product. Mass Spectrum (LCMS, ESI Pos.) Calcd. For C17H24N3O3: 318.0 (M+H), Found 318.0.
  • 5
  • [ 4393-09-3 ]
  • [ 4385-76-6 ]
  • N-(2,3-dimethoxybenzyl)-4-(pyridin-4-yl)benzamide [ No CAS ]
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