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[ CAS No. 3336-41-2 ] {[proInfo.proName]}

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Chemical Structure| 3336-41-2
Chemical Structure| 3336-41-2
Structure of 3336-41-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3336-41-2 ]

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Product Details of [ 3336-41-2 ]

CAS No. :3336-41-2 MDL No. :MFCD00002550
Formula : C7H4Cl2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :AULKDLUOQCUNOK-UHFFFAOYSA-N
M.W : 207.01 Pubchem ID :18749
Synonyms :

Calculated chemistry of [ 3336-41-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.44
TPSA : 57.53 ?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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 2.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.06
Solubility : 0.181 mg/ml ; 0.000873 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.074 mg/ml ; 0.000357 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.43
Solubility : 0.762 mg/ml ; 0.00368 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 3336-41-2 ]

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 [ 3336-41-2 ]

* 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 [ 3336-41-2 ]

[ 3336-41-2 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 91-22-5 ]
  • [ 3336-41-2 ]
  • [ 87-65-0 ]
  • 2
  • [ 67-56-1 ]
  • [ 3336-41-2 ]
  • [ 3337-59-5 ]
YieldReaction ConditionsOperation in experiment
84.9% With toluene-4-sulfonic acid; for 6h;Reflux; [0246] 62.1 g (0.30 mol) of <strong>[3336-41-2]4-hydroxy-3,5-dichlorobenzoic acid</strong> was dissolved in 300 mL of methanol. 3 g of p-toluenesulfonic acid was added. The reaction mixture was heated and refluxed for 6 hours. The solvent was removed under reduced pressure. The residue was dissolved in 500 mL of dichloromethane, washed with water three times (200 mL3), and dried over anhydrous magnesium sulfate. The desiccant was removed by filtration, and the solvent was removed to obtain 56.3 g of the target product with a yield of 84.9%. m/z 219.01(M-H).
  • 3
  • [ 628-17-1 ]
  • [ 3336-41-2 ]
  • 3,5-dichloro-4-pentyloxy-benzoic acid [ No CAS ]
  • 7
  • [ 3336-41-2 ]
  • 4-ethoxymethyl-2,6-dichloro-phenol [ No CAS ]
  • 9
  • [ 163205-74-1 ]
  • [ 3336-41-2 ]
  • 11
  • [ 99-96-7 ]
  • [ 3336-41-2 ]
YieldReaction ConditionsOperation in experiment
63.5% With hydrogenchloride; dihydrogen peroxide; In water; 10 mLof 33percent hydrogen peroxide was added to a suspension of 3.5 g (0.025 mol) of 4-hydroxybenzoic acid I in10 mL of hydrochloric acid and 20 mL of water. The formed white precipitate was filtered off, washed with hot water, and recrystallized from ethanol. Yield 3.19 g (63.5percent), white crystals, mp 265°C. 1H NMR spectrum, , ppm: 7.84 s (2H, H2,6). Found, percent: C40.64; H 1.87; Cl 34.34. C7H4Cl2O2. Calculated, percent: C40.58; H 1.93; Cl 34.30.
  • 12
  • [ 3336-41-2 ]
  • [ 112-82-3 ]
  • [ 59100-50-4 ]
  • 13
  • [ 75-77-4 ]
  • [ 3336-41-2 ]
  • [ 79302-42-4 ]
  • 14
  • [ 3336-41-2 ]
  • [ 59595-92-5 ]
YieldReaction ConditionsOperation in experiment
62% With thionyl chloride; at 20℃; for 37h;Reflux; <strong>[3336-41-2]3,5-dichloro-4-hydroxybenzoic acid</strong> (800 mg, 3.86 mmol) was dissolved in SOCl2 (10.0 mL) and the reaction mixture stirred at RT (16 h) and then heated to reflux (5 h). Next, SOCl2 was removed in vacuo and azeotroped twice with toluene to give a mixture of product and starting material. The crude compound was dissolved in SOCl2 (8.0 mL) and refluxed (16 h). The SOCl2 was removed in vacuo and azeotroped twice with toluene to give 78 (0.540 g, 2.40 mmol, 62percent) as a brown solid. 1H- NMR (400 MHz) CDC13: 8.07 (s, 2 H), 6.59 (bs, 1H); 13C-NMR (100 MHz) CDC13: 165.5, 153.7, 131.5 126.4, 121.8.
With thionyl chloride; In 1,2-dimethoxyethane; at 80℃; Step 1 Production of 3,5-dichloro-4-hydroxybenzoyl chloride 1,2-Dimethoxyethane (30 mL) was added to <strong>[3336-41-2]3,5-dichloro-4-hydroxybenzoic acid</strong> (1.242 g) to dissolve same by heating the mixture to 80° C. Thionyl chloride (0.57 mL) was added, and the mixture was stirred overnight at 80° C. The reaction mixture was concentrated under reduced pressure, azeotroped with toluene, and dried to give the title compound (1.358 g) as a white solid.
With oxalyl dichloride; In dichloromethane; N,N-dimethyl-formamide; at 0 - 20℃; for 1.58333h;Inert atmosphere; A screw top test tube equipped with a magnetic stirring bar was charged with <strong>[3336-41-2]3,5-dichloro-4-hydroxybenzoic acid</strong> (57.8 mg,0.279 mmol) and anhydrous dichloromethane (0.56 mL). To the solution were added oxalyl chloride (36 muL, 0.42 mmol) and N,N-dimethylformamide (DMF) (2.0 muL, 0.026 mmol) at 0°C. After the reaction mixture was stirred at 0°C for 5 min, the mixture was allowed to warm to room temperature and the solution was stirred for 1.5 h. The mixture was concentrated under reduced pressure to afford 3,5-dichloro-4-hydroxybenzoyl chloride as a yellow solid, which was used to the next reaction without further purification.
With thionyl chloride; In 1,2-dimethoxyethane; at 24 - 80℃; for 8 - 22h;Product distribution / selectivity; Step 1 Production of 3,5-dichloro-4-hydroxybenzoyl chloride 1,2-Dimethoxyethane (30 mL) was added to <strong>[3336-41-2]3,5-dichloro-4-hydroxybenzoic acid</strong> (1.242 g) to dissolve the same by heating the mixture to 80° C. Thionyl chloride (0.57 mL) was added, and the mixture was stirred overnight at 80° C. The reaction mixture was concentrated under reduced pressure, azeotroped with toluene, and dried to give the title compound (1.358 g) as a white solid. Step 2 Production of 3,5-dichloro-4-hydroxybenzoyl chloride Under nitrogen atmosphere, 1,2-dimethoxyethane (0.80 L) was added to <strong>[3336-41-2]3,5-dichloro-4-hydroxybenzoic acid</strong> (100 g), and the mixture was stirred at 24° C. Thionyl chloride (74.7 g) was added, and the mixture was stirred at 60-70° C. for 22 hrs. The nitrogen flow was stopped, and the reaction mixture was concentrated under reduced pressure. 1,2-Dimethoxyethane (0.10 L) was added, and the reaction mixture was concentrated under reduced pressure. This operation was repeated twice to give a solution of the title compound in 1,2-dimethoxyethane (304 g). Step 2 Production of 3,5-dichloro-4-hydroxybenzoyl chloride Under nitrogen atmosphere, 1,2-dimethoxyethane (0.20 kL) was added to <strong>[3336-41-2]3,5-dichloro-4-hydroxybenzoic acid</strong> (25.0 kg), thionyl chloride (101 kg) was added, and the mixture was stirred at 50° C. for 8 hrs. The nitrogen flow was stopped, and the reaction mixture was concentrated under reduced pressure. Ethyl acetate (76 L) was added, and the reaction mixture was concentrated under reduced pressure (22-32° C.). This operation was repeated 4 times to give a solution of the title compound in ethyl acetate.

  • 16
  • [ 3336-41-2 ]
  • [ 18162-48-6 ]
  • 4-(tert-Butyl-dimethyl-silanyloxy)-3,5-dichloro-benzoic acid [ No CAS ]
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