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[ CAS No. 24313-88-0 ] {[proInfo.proName]}

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Chemical Structure| 24313-88-0
Chemical Structure| 24313-88-0
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Quality Control of [ 24313-88-0 ]

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Product Details of [ 24313-88-0 ]

CAS No. :24313-88-0 MDL No. :MFCD00008393
Formula : C9H13NO3 Boiling Point : -
Linear Structure Formula :NH2C6H2(OCH3)3 InChI Key :XEFRNCLPPFDWAC-UHFFFAOYSA-N
M.W : 183.20 Pubchem ID :32285
Synonyms :

Calculated chemistry of [ 24313-88-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
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 : 50.32
TPSA : 53.71 ?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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 1.12
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.91
Solubility : 2.27 mg/ml ; 0.0124 mol/l
Class : Very soluble
Log S (Ali) : -1.98
Solubility : 1.94 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.42
Solubility : 0.693 mg/ml ; 0.00378 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 24313-88-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261 UN#:N/A
Hazard Statements:H315-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 24313-88-0 ]

* 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 [ 24313-88-0 ]

[ 24313-88-0 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 69205-79-4 ]
  • [ 24313-88-0 ]
  • 2-amino-5-[(3,4,5-trimethoxy-phenylamino)-methyl]-3,7-dihydro-pyrrolo[2,3-<i>d</i>]pyrimidin-4-one [ No CAS ]
  • 2
  • [ 63558-65-6 ]
  • [ 24313-88-0 ]
  • (5-iodo-pyrimidin-4-yl)-(3,4,5-trimethoxy-phenyl)-amine [ No CAS ]
  • 3
  • [ 62124-43-0 ]
  • [ 24313-88-0 ]
  • N-(3,4,5-trimethoxyphenyl)-5-phenyl-1,3-oxazol-2-amine hydrochloride [ No CAS ]
  • 4
  • [ 39539-66-7 ]
  • [ 24313-88-0 ]
  • 1-Methyl-4-[N-(3,4,5-trimethoxyphenyl)-carbamoyl]piperazine (hydrochloride) [ No CAS ]
YieldReaction ConditionsOperation in experiment
44% In diethyl ether; ethanol; dichloromethane; EXAMPLE 2 1-Methyl-4-[N-(3,4,5-trimethoxyphenyl)-carbamoyl]piperazine (hydrochloride) A solution of 10 g (0.061 mole) 1-methyl-4-chloroformyl-piperazine in 100 ml dry methylene chloride is added to a solution of 11.2 g (0.061 mole) 3,4,5-trimethoxy-aniline in a 100 ml methylenechloride. After stirring at ambient temperature for 24 hours, the solvent is evaporated off in vacuo; the residue is dissolved in the minimum of ethanol and then the crude hydrochloride precipated by the addition of diethyl ether, and dried. Purification by recrystallisation from an acetone 3-ethanol 1 mixture gives the pure product (9.4 g; 44% yield) which melts at 184-86 C.
  • 5
  • [ 464213-93-2 ]
  • [ 37091-73-9 ]
  • [ 24313-88-0 ]
  • N-[5-(5,6-dimethoxy-3-methyl-1,4-benzoquinon-2-yl)methyl-2-acetoxybenzoyl]-3,4,5-trimethoxyaniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; Example 106 N-[5-(5,6-Dimethoxy-3-methyl-1,4-benzoquinon-2-yl)methyl-2-acetoxybenzoyl]-3,4,5-trimethoxyaniline 3,4,5-Trimethoxyaniline (0.216 g, 1.18 mmol), triethylamine (0.119 g, 1.18 mmol) and <strong>[37091-73-9]2-chloro-1,3-dimethylimidazolinium chloride</strong> (0.199 g, 1.18 mmol) were added to a methylene chloride solution (20 ml) of 5-(5,6-dimethoxy-3-methyl-1,4-benzoquinon-2-yl)methyl-2-acetoxybenzoic acid (0.200 g, 0.535 mmol) and the resulting solution was stirred at room temperature for 12 hours. The reaction solution was poured into ice water and then extracted with methylene chloride. The extract was washed with water and then dried, and the solvent was removed by distillation. The obtained residue was purified by preparative thin-layer chromatography (chloroform: methanol = 10:1) to obtain the titled compound (0.109 g, 0.202 mmol, 38percent).
  • 6
  • [ 464214-03-7 ]
  • [ 37091-73-9 ]
  • [ 24313-88-0 ]
  • N-[5-(5,6-dimethoxy-3-methyl-1,4-benzoquinon-2-yl)methyl-2-(pyridin-3-ylmethyloxy)benzoyl]-3,4,5-trimethoxyaniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; Example 128 N-[5-(5,6-Dimethoxy-3-methyl-1,4-benzoquinon-2-yl)methyl-2-(3-pyridylmethyloxy)benzoyl]-3,4,5-trimethoxyaniline 3,4,5-Trimethoxyaniline (0.260 g, 1.42 mmol), triethylamine (0.144 g, 1.42 mmol) and <strong>[37091-73-9]2-chloro-1,3-dimethylimidazolinium chloride</strong> (0.240 g, 1.42 mmol) were added to a methylene chloride solution (20 ml) of 5-(5,6-dimethoxy-3-methyl-1,4-benzoquinon-2-yl)methyl-2-(3-pyridylmethyloxy)benzoic acid (0.200 g, 0.473 mmol) and the resulting solution was stirred at room temperature for 12 hours. The reaction solution was poured into ice water and then extracted with methylene chloride. The extract was washed with water and then dried, and the solvent was removed by distillation. The obtained residue was purified by preparative thin-layer chromatography (chloroform: methanol = 10:1) and then recrystallized from ether to obtain the titled compound (0.050 g, 0.085 mmol, 18percent).
  • 7
  • [ 32703-79-0 ]
  • [ 24313-88-0 ]
  • [ 1293923-39-3 ]
YieldReaction ConditionsOperation in experiment
63% With acetic acid; for 12h;Reflux; General procedure: A solution of 3,4,5-trimethoxyaniline (1.83 g, 10 mmol) and acid anhydride (10 mmol) in glacial acetic acid (15 mL) was heated under reflux for 12 h. After the evaporation of the reaction mixture to dryness under reduced pressure, the residue was neutralized by a solution of sodium bicarbonate (4%) until effervescence ceased. The precipitate obtained was washed with water, dried (P2O5) and recrystallized from an appropriate solvent.
  • 8
  • [ 24313-88-0 ]
  • [ 306937-12-2 ]
  • [ 1131314-64-1 ]
YieldReaction ConditionsOperation in experiment
55.6% 2) 200 mg (0.8 mmol) of the product from step 1) is mixed with 120 mg (0.9 mmol) HOBT and 0.06 ml (0.6 mmol) DIC in dry DMF under ice-water bath condition. The mixture is stirred for 30 min. under N2 protection, then 160 mg (0.9 mmol) 3,4,5-trimethoxyaniline is subsequently added, the mixture is let to naturally resume room temperature and stirred overnight. The resulted reactant is evaporated to dryness under reduced pressure, the residue is dissolved in ethyl acetate and subsequently filtered, the filtrate is evaporated to dryness, separated using preparatory thin layer silica plate to obtain 180 mg product, yield: 55.6%.
  • 9
  • [ 1204-06-4 ]
  • [ 24313-88-0 ]
  • [ 1610703-51-9 ]
YieldReaction ConditionsOperation in experiment
53% 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. 4.3.5 (E)-3-(1H-Indol-3-yl)-N-(3,4,5-trimethoxyphenyl)acrylamide 3e Yield 53%, mp 246-248 C; IR (FTIR/FTNIR-ATR): 1733 cm-1 (C=O), 3304 cm-1 (N-H). 1H NMR (DMSO-d6) delta: 11.68 (1H, s), 9.96 (1H, s), 7.95 (1H, m), 7.83 (1H, s), 7.74 (1H, d, J = 15.6 Hz), 7.48 (1H, m), 7.23 (2H, m), 7.10 (2H, s), 6.79 (1H, d, J = 15.6 Hz), 3.77 (6H, s), 3.63 (3H, s). 13C NMR (DMSO-d6) delta: 165.5, 153.4, 138.1, 136.6, 135.2, 133.7, 131.8, 125.5, 123.0, 121.1, 120.6, 116.7, 113.1, 112.8, 97.1, 60.8, 56.3; HRMS C20H21N2O4 [M+H]+ Calcd 353.1501, Found m/z 353.1503.
  • 10
  • [ 1075-34-9 ]
  • [ 24313-88-0 ]
  • 5-Bromo-2-methyl-3-((3,4,5-trimethoxyphenyl)selenyl)-1H-indole [ No CAS ]
YieldReaction ConditionsOperation in experiment
41% General procedure: Similar to the reported method [19], a mixture of the appropriate indole (0.6 mmol), 1,2-bis-(3,4,5-trimethoxyphenyl)diselenide(0.35 mmol, 0.45 g mixture of 1,2-bis-(3,4,5-trimethoxyphenyl)diselenide with 1,10-selenobis(3,4,5-trimethoxybenzene)), FeCl3 (20 molpercent) and I2 (1 molpercent, 0.0001 g/mL in CH3CN) was placed into the microwave cavity (closed vessel mode). Microwave irradiation at 150 W was used, the temperature being ramped from 25 °C to 80 °C. Once 80 °C was reached, takingabout 1 min, the reaction mixture was held at this temperature for 30 min while stirring, until complete consumption of the starting material, as monitored by TLC. After the evaporation of the solvent,the residual crude product was purified by column chromatography on silica gel (200-300 mesh) with petroleumether/AcOEt (v/v 5:1) or pure CH2Cl2.
  • 11
  • [ 1075-34-9 ]
  • [ 24313-88-0 ]
  • 3,4,5-trimethoxyphenyl 5-bromo-2-methyl-1H-indol-3-yl selenoxide [ No CAS ]
  • 12
  • [ 78078-92-9 ]
  • [ 24313-88-0 ]
  • 2-oxo-N-(3,4,5-trimethoxyphenyl)-1,2-dihydrobenzo[cd]indole-6-sulfonamide [ No CAS ]
  • 13
  • [ 2033-24-1 ]
  • [ 146137-79-3 ]
  • [ 24313-88-0 ]
  • C19H17FN2O4 [ No CAS ]
  • 14
  • [ 848398-41-4 ]
  • [ 24313-88-0 ]
  • C15H16ClN3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 60℃; General procedure: A solution of <strong>[848398-41-4]2,4-dichloro-5,7-dihydrofuro[3,4-d]pyrimidine</strong> (4, 1.89g, 10mmol) in DMSO (10mL) was added commercially available 3,4-dimethoxyaniline (1.53g, 10mmol) and DIPEA (2.58g, 20mmol). The solution was heated to 60C and stirred overnight. Then the solution was poured into water and extracted with EtOAc, the organic layer was washed by brine, dried with anhydrous Na2SO4, and filtered and concentrated under reduced pressure. The crude product was further purified by flash chromatography on silica gel (EtOAc/hexane=1:1) to afford 8 compound 5 (2.00g, yield 65%) as an off-white solid. 1H NMR (400MHz, CDCl3) delta: 6.90-6.81 (m, 3H), 4.88 (s, 2H), 4.42 (s, 2H), 3.92 (s, 3H), 3.89 (s, 3H).
  • 15
  • [ 52670-38-9 ]
  • [ 5779-93-1 ]
  • [ 24313-88-0 ]
  • (S)-N-(3-(2-aminophenyl)-1-(2,3-dimethylphenyl)prop-2-yn-1-yl)-3,4,5-trimethoxyaniline [ No CAS ]
  • 16
  • [ 24313-88-0 ]
  • [ 150449-97-1 ]
  • 4-((3,4,5-trimethoxyphenyl)amino)quinazoline-6-carbonitrile [ No CAS ]
Reference： [1]ChemMedChem,2019
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