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[ CAS No. 134-96-3 ] {[proInfo.proName]}

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Chemical Structure| 134-96-3
Chemical Structure| 134-96-3
Structure of 134-96-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 134-96-3 ]

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Product Details of [ 134-96-3 ]

CAS No. :134-96-3 MDL No. :MFCD00006943
Formula : C9H10O4 Boiling Point : -
Linear Structure Formula :C6H2CHO(OH)(OCH3)2 InChI Key :-
M.W : 182.17 Pubchem ID :-
Synonyms :
NSC 41153;Syringic aldehyde;VND 3207;SM 707
Chemical Name :4-Hydroxy-3,5-dimethoxybenzaldehyde

Calculated chemistry of [ 134-96-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.84
TPSA : 55.76 ?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) : -7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : -0.01
Log Po/w (WLOGP) : 1.22
Log Po/w (MLOGP) : 0.24
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 0.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.11
Solubility : 14.2 mg/ml ; 0.0782 mol/l
Class : Very soluble
Log S (Ali) : -0.71
Solubility : 35.4 mg/ml ; 0.194 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.03
Solubility : 1.72 mg/ml ; 0.00942 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 134-96-3 ]

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 [ 134-96-3 ]

* 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 [ 134-96-3 ]

[ 134-96-3 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 134-96-3 ]
  • [ 6638-05-7 ]
  • 2
  • [ 6638-05-7 ]
  • [ 530-55-2 ]
  • [ 134-96-3 ]
  • 3
  • [ 104-93-8 ]
  • [ 6638-05-7 ]
  • [ 134-96-3 ]
  • 2,6-dimethoxy-4-(2-methoxy-5-methyl-benzyl)-phenol [ No CAS ]
  • 4
  • [ 6638-05-7 ]
  • [ 134-96-3 ]
YieldReaction ConditionsOperation in experiment
91% With oxygen; cobalt(II) diacetate tetrahydrate; sodium hydroxide; In ethylene glycol; at 80℃; under 760.051 Torr; for 4.0h; General procedure: a mixture of substrate 1a(1 mmol), cobalt salt (n1molpercent) and NaOH (n2 equiv)in EG (5 mL) was stirred with O2 (1 atm) being bubbled, under 80 oCfor 8 h. Hydrochloric acid (10 mL, 2percent) and methyl tert-butyl ether (MTBE, 10 mL) were successively added to the reactionmixture. The organic layer was separated, and the aqueous phase was furtherextracted with MTBE(10 mL × 2). The combined organic phase was dried over anhydrous sodium sulfateand concentrated to give a residue, which was purified by column chromatographyon silica gel (eluents: petroleum ether/ethyl acetate, 10/1) to provide thedesired products 2a.
91% With oxygen; cobalt(II) acetate; sodium hydroxide; In water; ethylene glycol; at 50℃; under 760.051 Torr; for 12.0h;Green chemistry; General procedure: Typical procedure: a mixture of substrate 1 (5.0 mmol), Co(OAc)2*4H2O (0.05 mmol, 12 mg) and NaOH (5.0 mmol, 0.2 g) in EG/H2O (5.0 mL/0.25 mL) was stirred with O2 (1.0 atm) being bubbled at 50 °C for 12 h. Hydrochloric acid (10.0 mL, 2 percent) and chloroform (10.0 mL) were successively added to the reaction mixture. The chloroform phase was separated, and the aqueous phase was further extracted with chloroform (10.0 mL × 2). The combined organic layer was dried over anhydrous sodium sulfate and concentrated to give a residue, which was purified by column chromatography on silica gel (eluents: .petroleum ether/ethyl acetate, 5/1) to provide the desired products 2.
With oxygen; sodium hydroxide; In 2-methoxy-ethanol; at 80℃; for 7.0h; General procedure: In a typical procedure, NaOH (5.4 g, 135 mmol) was first dissolvedwith 20 g EGME in a four-necked round-bottom flask, then 50 mmolsubstrate and 0.04 g catalyst (cobalt/substrate molar ratio, 0.4percent) wereadded to the above solution. The flask was equipped with a condenser,a stirrer and an air-vent needle for continuous flow of 100 mL min?1 O2. The stirring speed was 600 rpm to minimize the effect of mass transfer (Fig. S1). The reaction temperature is 80 °C and the reaction time is 7 h. After the reaction, the CoOxCN was separated by an externalmagnet for reuse and the decanted reaction solution was dilutedwith water. A high performance liquid chromatography (HPLC)(Shimadzu LC-20AT) equipped with a UV detector connected to a C18reversal pillar (size: 250×4.6 mm) was used for product analysis. Amixture of methanol and water (volume ratio, 40:60) was used asmobile phase at a flow rate of 1.0 mL min?1. The column temperaturewas 40 °C and the UV detection wavelength was 230 nm. HPLC andhigh performance liquid chromatography-mass spectrum (HPLC?MS)were used to test the products and intermediates by comparison withstandard chemicals. The conversions (conv.) of p-cresols, yields (Yi) ofp-hydroxybenzaldehydes, selectivity (Si) of p-hydroxybenzaldehydesand turnover numbers (TONs) of catalysts are defined as followingequations:
  • 5
  • [ 6638-05-7 ]
  • [ 7732-18-5 ]
  • oxygen [ No CAS ]
  • enzyme-substance from mushrooms [ No CAS ]
  • [ 530-56-3 ]
  • [ 530-55-2 ]
  • [ 15640-40-1 ]
  • [ 134-96-3 ]
  • 6
  • [ 67-56-1 ]
  • [ 6638-05-7 ]
  • [ 111-27-3 ]
  • [ 612-69-1 ]
  • [ 60824-64-8 ]
  • [ 134-96-3 ]
  • 7
  • [ 134-96-3 ]
  • [ 2478-38-8 ]
  • 8
  • [ 6638-05-7 ]
  • [ 107-21-1 ]
  • [ 1574215-63-6 ]
  • [ 134-96-3 ]
YieldReaction ConditionsOperation in experiment
26%; 65% With oxygen; cobalt(II) acetate; sodium hydroxide; In water; at 50℃; under 760.051 Torr; for 3.0h;Green chemistry;Mechanism; General procedure: Procedure for Scheme 2(a): mixture of substrate 1 (5.0 mmol), Co(OAc)2*4H2O (0.05 mmol, 12 mg)and NaOH (5.0 mmol, 0.2 g) in EG/H2O (5.0 mL/0.25 mL) was stirred with O2 (1.0 atm) being bubbled at 50 °C for 3 h. Hydrochloric acid (10.0 mL, 2 percent) and chloroform (10.0 mL) were successively added to reaction mixture. The chloroform phase was separated, and the aqueous phase was further extracted with chloroform (10.0 mL × 2). The combined organic layer was dried over anhydrous sodium sulfate and concentrated to give a residue, which was purified by column chromatography on silica gel (eluents:petroleum ether/ethyl acetate, 5/1) to provide the intermediates 3 and desired products 2.
  • 9
  • [ 34800-90-3 ]
  • [ 134-96-3 ]
  • naphthalen-1-yl-acetic acid (4-hydroxy-3,5-dimethoxybenzylidene)hydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
68.7% In ethanol;Reflux; General procedure: solutionof acid hydrazide (0.01 mol) and appropriate benzaldehyde/acetophenone (0.01 mol) in ethanol was refluxed for 5-6 h. The precipitated title compounds were then filtered off, washed with water and recrystallized from ethanol.
  • 10
  • [ 78364-55-3 ]
  • [ 134-96-3 ]
  • C16H14FN3O3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol; at 70 - 80℃; for 3h; General procedure: The mixture of <strong>[78364-55-3]6-fluoro-2-hydrazinylbenzo[d]thiazole</strong> (2) (0.01 mol) and benzalde-hyde/substituted benzaldehyde (0.01 mol) was reuxed in ethanol (15 ml) at 70?80 °C for 3 h. The separated product obtained was ltered off, washed withdistilled water and recrystallized from methanol to give the correspondinghydrazone. The product obtained was further dissolved in acetic acid (20 ml) atroom temperature followed by the addition of sodium acetate (0.5 g). Bromine(2 mmol) in acetic acid (10 ml) was added dropwise to the reuxing reactionmixture. After 1 h, the mixture was poured onto crushed ice (100 g). The precipitateobtained was ltered off and crystallized from ethanol-dimethylformamide (1:1) togive crystals of (3a?3t).
  • 11
  • [ 43192-34-3 ]
  • [ 134-96-3 ]
  • 4-(4-formyl-2-methoxyphenoxy)-3,5-dimethoxybenzaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
29% With copper; In N,N-dimethyl acetamide; at 200℃; for 4h;Sealed tube; Inert atmosphere; A mixture of syringaldehyde (550 mg, 3.0 mmol), 4-bromo-3-methoxy-benzadehyde (1610 mg, 7.5 mmol), copper powder (1140 mg, 18 mgatom, 99.5percent purity) and N,Ndimethylacetamide (7.5 mL) was heated to 200°C in a sealed tube under an N2 atmosphere for 4 h with stirring. The cooled mixture was then filtrated; the filtrate was poured into water and extracted three times with CH2Cl2. The combined organic layers were washed with brine and dried over Na2SO4. Evaporation of the solvent and purification of the residue by column chromatography (n-hexane/ethyl acetate = 4:1) on silica gel yielded dialdehyde 8 (280 mg,0.87 mmol, 29percent) as a pale yellow oil. IR vmax (diamond ATR) cm?1: 2948, 1690, 1676, 1633,1598, 1489, 1462, 1332, 1226 and 1026. 1H NMR delta (400 MHz in CDCl3): 3.82 (3H, s), 3.87 (6H,s), 6.58 (1H, d, J = 9.1 Hz), 6.98 (1H, dd, J = 9.1, 3.2 Hz), 7.21 (2H, s), 7.38 (1H, d, J = 3.2 Hz), 9.95(1H, s), 10.70 (1H, s). 13C NMR delta (100 MHz in CDCl3): 55.8, 56.4, 106.5, 109.5, 116.7, 123.3, 125.5,133.7, 153.9, 154.9, 155.2, 189.5, 190.9. HRFAB?MS m/z [M + H]+: Calcd. for C17H17O6: 317.1025,found: 317.1025.
  • 12
  • [ 124755-24-4 ]
  • [ 134-96-3 ]
  • cis-ethyl sinapate [ No CAS ]
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