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[ CAS No. 121-32-4 ] {[proInfo.proName]}

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Chemical Structure| 121-32-4
Chemical Structure| 121-32-4
Structure of 121-32-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 121-32-4 ]

CAS No. :121-32-4 MDL No. :MFCD00006944
Formula : C9H10O3 Boiling Point : -
Linear Structure Formula :C6H3CHO(OH)OCH2CH3 InChI Key :CBOQJANXLMLOSS-UHFFFAOYSA-N
M.W : 166.17 Pubchem ID :8467
Synonyms :
Chemical Name :3-(Ethoxy-d5)-4-hydroxybenzaldehyde

Calculated chemistry of [ 121-32-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.15
TPSA : 46.53 ?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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 1.6
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 1.83
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.04
Solubility : 1.52 mg/ml ; 0.00917 mol/l
Class : Soluble
Log S (Ali) : -2.17
Solubility : 1.13 mg/ml ; 0.00679 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.29
Solubility : 0.842 mg/ml ; 0.00507 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 121-32-4 ]

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 [ 121-32-4 ]

* 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 [ 121-32-4 ]

[ 121-32-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 121-32-4 ]
  • [ 100-44-7 ]
  • [ 60186-33-6 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In water; N,N-dimethyl-formamide; at 20 - 60℃; for 3.5h; To the solution of 3-ethoxy-4-hydroxy-benzaldehyde (83g) in N,N-dimethylformamide (400ml) was gradually added 10 M sodium hydroxide (55 ml) and then benzyl chloride (60ml) was added at a temperature under 40C. The mixture was stirred at room EPO <DP n="30"/>temperature for a half an hour and for 2 hours at 6O0C. The solution was poured into ice- cold water (2 1) and extracted with diethyl ether. The organic phase was washed with water and 5M sodium hydroxide and then it was dried and evaporated. The product was recrystallized from toluene-heptane. 1H NMR (DMSOd6): delta = 1.34 (t, 3H), 4.12 (q, 2H), 5.24 (s, 2H), 7.26 (d, IH), 7.34-7.53 (m, 7H), 9.83 (s, IH).
  • 2
  • [ 121-32-4 ]
  • [ 100-39-0 ]
  • [ 60186-33-6 ]
YieldReaction ConditionsOperation in experiment
85% With potassium carbonate; In N,N-dimethyl-formamide; at 20 - 40℃; for 2h; To a solution of3-ethoxy-4-hydroxy-benzaldehyde (830 mg, 5 mmol) in N'N-dimethylforrnemide (5 mL)was gradually added K2CO3 (20 mg) and then PmBr (6 mmol) was added ata temperature under 40 C. The mixture was stirred at room temperature for 2 h.The solution was poured into ice-cold water (10 mL) and extracted with diethylether. The organic phase was washed with water and sodium hydroxide and then itwas dried and evaporated to obtain 18 (1.1g, 85%). Compound 18 was reacted with sophoridine using same proceduredescribed in synthesis of 11-16 to obtain 14-(4-(benzyloxy)-3-ethoxyphenylmethylene)sophoridine (20) (120 mg, 30%)
With potassium carbonate; In acetonitrile; for 3h;Heating / reflux; 25 g of 3-ethoxy-4-hydroxybenzaldehyde, 27 g of benzyl bromide, 25 g of potassium carbonate and 250 ml of acetonitrile were mixed, and stirred under condition of reflux for 3 hours. Then the reaction mixture was cooled to room temperature. Ethyl acetate was added to it, and solid was filtered off. The obtained organic layer was concentrated under reduced pressure, the residue was washed bymethyl=tert-butylether and hexane to obtain 36 g of 4-benzyloxy-3-ethoxybenzaldehyde.1H-NMR (CDCl3, TMS) delta (ppm): 9.82 (1H, s), 7.28-7.44 (7H, m), 6.98 (1H, d, J=8.2 Hz), 5.24 (2H, s), 4.18 (2H, q, J=7.0 Hz), 1.49 (3H, t, J=7.0 Hz)
With potassium carbonate; In acetonitrile; for 3h;Heating / reflux; Reference Example 5 25 g of 3-ethoxy-4-hydroxybenzaldehyde, 27 g of benzyl bromide, 25 g of potassium carbonate and 250 ml of acetonitrile were mixed and stirred under reflux for 3 hours. After the reaction mixture was allowed to cool to room temperature, ethyl acetate was added and the mixture was filtered. The resulting filtrate was concentrated under reduced pressure. The residue was washed with tert-butyl methyl ether and hexane to obtain 36 g of 4-benzyloxy-3-ethoxybenzaldehyde. 1H-NMR (CDCl3, TMS) delta (ppm): 9.82 (1H, s), 7.28-7.44 (7H, m), 6.98 (1H, d, J = 8.2 Hz), 5.24 (2H, s), 4.18 (2H, q, J = 7.0 Hz), 1.49 (3H, t, J = 7.0 Hz)
  • 3
  • [ 121-32-4 ]
  • [ 558-42-9 ]
  • 3-ethoxy-4-(2-hydroxy-2-methyl-propoxy)-benzaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
67.1 In analogy to Example 64.1, from 3-ethoxy-4-hydroxy-benzaldehyde and 1-chlor-2-methyl-2-propanol there was obtained 3-ethoxy-4-(2-hydroxy-2-methyl-propoxy)-benzaldehyde.
  • 4
  • [ 121-32-4 ]
  • [ 5292-43-3 ]
  • [ 51264-76-7 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; 91d 4-Formyl-2-ethoxyphenoxyacetic acid 4-Hydroxy-3-ethoxybenzaldehyde (5.0 g, 36 mmol), potassium carbonate (5.0 g, 36 mmol), and t-butyl bromoacetate (5.9 mL, 36 mmol) were heated to 55 C. overnight in DMF (35 mL). After removal of solvent, the mixture was extracted with EtOAc and water, then brine. After drying (Na2 SO4), solvent was removed to yield a white solid (9.7 g). mp 90-92.6 C. MS (NH3): 298 (base, M+NH4).
  • 5
  • [ 121-32-4 ]
  • [ 178686-24-3 ]
YieldReaction ConditionsOperation in experiment
With nitric acid; In water; acetic acid; for 17.0h; a). 3-Ethoxy-4-hydroxy-5-nitro-benzaldehyde To a solution of 3-ethoxy-4-hydroxybenzaldehyde (5 g) in acetic acid (50 ml) was added nitric acid (1.4 ml) in 2 portions. The resulting suspension was stirred for 17 h. The solid was collected by filtration, washed with water and dried in vacuo.Yield: 5.07 g.
With nitric acid; acetic acid; for 17.0h; Example 14; Propane- 1 -sulfonic acid r5-(3-cvano-2-methyl-5-oxo-7-propyl-l,4,5,6,7,8-hexahvdro- quinolin-4- vD-3 -ethoxy-2-(3 -methoxy-benzyloxy) -phenyll -amide(a). 3-Ethoxy-4-hvdroxy-5-nitro-benzaldehvdeTo a solution of 3-ethoxy-4-hydroxybenzaldehyde (5 g) in acetic acid (50 ml) was added nitric acid (1.4 ml) in 2 portions. The resulting suspension was stirred for 17 h. The solid was collected by filtration, washed with water and dried in vacuo.Yield: 5.07 g.
  • 6
  • [ 121-32-4 ]
  • [ 92138-20-0 ]
  • [ 956291-33-1 ]
  • 7
  • [ 121-32-4 ]
  • [ 1668-54-8 ]
  • [ 1465740-01-5 ]
  • 8
  • [ 121-32-4 ]
  • [ 79-11-8 ]
  • [ 51264-76-7 ]
  • 9
  • [ 121-32-4 ]
  • [ 6761-52-0 ]
  • N'-(3-ethoxy-4-hydroxybenzylidene)-3-aminopyrazine-2-carbohydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% for 0.15h;Microwave irradiation; General procedure: Second step consists of condensation of <strong>[6761-52-0]3-aminopyrazine-2-carbohydrazide</strong> (0.5 gm, 0.003 mol) with aromatic aldehydes (0.5 gm, 0.008 mol) using microwaveirradiation (8 - 10 min, 350 W). After cooling and filtration,the product was recrystallized using ethanol [6, 9] (Fig. 1).
In ethanol;Microwave irradiation; General procedure: Asolution of aromatic/substituted aldehydes (0.008 mole, 0.9gm) in 25ml ethanolwas added to a solution of compound 2(0.003 mol, 0.5gm) in 10 ml ethanol and wasirradiated in a microwave oven for 8-10 min (350 W). The resultanthydrazone was precipitated by addition of water (30 ml). The product wasfiltered and purified using ethanol.
  • 10
  • [ 121-32-4 ]
  • [ 608141-42-0 ]
  • [ 608142-27-4 ]
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; ;