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Chemical Structure| 3336-41-2 Chemical Structure| 3336-41-2

Structure of 3336-41-2

Chemical Structure| 3336-41-2

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CAS No.: 3336-41-2

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Product Details of [ 3336-41-2 ]

CAS No. :3336-41-2
Formula : C7H4Cl2O3
M.W : 207.01
SMILES Code : OC(=O)C1=CC(Cl)=C(O)C(Cl)=C1
MDL No. :MFCD00002550
InChI Key :AULKDLUOQCUNOK-UHFFFAOYSA-N
Pubchem ID :18749

Safety of [ 3336-41-2 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 3336-41-2 ] Show Less

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 ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

57.53 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.31
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

2.59
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

2.4
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

2.17
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.04
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.1

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-3.06
Solubility 0.181 mg/ml ; 0.000873 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-3.45
Solubility 0.074 mg/ml ; 0.000357 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.43
Solubility 0.762 mg/ml ; 0.00368 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.72 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.56

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.33

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   1~32

  • 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 ]
  • 18
  • [ 3336-41-2 ]
  • [ 77-78-1 ]
  • [ 24295-27-0 ]
  • 19
  • [ 64-19-7 ]
  • [ 99-96-7 ]
  • chlorogas (2 mol ) [ No CAS ]
  • [ 3336-41-2 ]
  • 20
  • [ 64-19-7 ]
  • [ 99-96-7 ]
  • KClO3 + hydrochloric acid (2/3 mol ) [ No CAS ]
  • [ 3336-41-2 ]
  • 21
  • [ 7782-50-5 ]
  • [ 99-96-7 ]
  • KOH-solution [ No CAS ]
  • [ 3336-41-2 ]
  • 22
  • [ 99-96-7 ]
  • SbCl5 (4 mol ) [ No CAS ]
  • [ 3336-41-2 ]
  • 23
  • [ 7647-01-0 ]
  • [ 7722-84-1 ]
  • [ 99-96-7 ]
  • [ 3964-58-7 ]
  • [ 3336-41-2 ]
  • 24
  • [ 3964-58-7 ]
  • [ 7647-18-9 ]
  • [ 3336-41-2 ]
  • 25
  • [ 37908-97-7 ]
  • [ 10034-85-2 ]
  • [ 3336-41-2 ]
  • 27
  • [ 3336-41-2 ]
  • lime/chalk/ [ No CAS ]
  • [ 87-65-0 ]
  • 29
  • [ 124-38-9 ]
  • 2.6-dichloro-phenol potassium [ No CAS ]
  • [ 3336-41-2 ]
  • 30
  • [ 7664-93-9 ]
  • [ 3336-41-2 ]
  • 4-ethoxymethyl-2,6-dichloro-phenol [ No CAS ]
  • 31
  • [ 163205-74-1 ]
  • [ 7732-18-5 ]
  • [ 7782-50-5 ]
  • [ 3336-41-2 ]
  • 32
  • [ 99586-72-8 ]
  • KI [ No CAS ]
  • [ 3336-41-2 ]
 

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