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[ CAS No. 3337-59-5 ] {[proInfo.proName]}

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Chemical Structure| 3337-59-5
Chemical Structure| 3337-59-5
Structure of 3337-59-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3337-59-5 ]

CAS No. :3337-59-5 MDL No. :MFCD00016419
Formula : C8H6Cl2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UKMOOQFHBGTLAO-UHFFFAOYSA-N
M.W : 221.04 Pubchem ID :76856
Synonyms :

Calculated chemistry of [ 3337-59-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.76
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) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 2.83
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.139 mg/ml ; 0.000627 mol/l
Class : Soluble
Log S (Ali) : -3.47
Solubility : 0.0758 mg/ml ; 0.000343 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.161 mg/ml ; 0.000728 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 3337-59-5 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3337-59-5 ]

* 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 [ 3337-59-5 ]

[ 3337-59-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 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).
  • 2
  • [ 3337-59-5 ]
  • [ 2314-36-5 ]
  • 3
  • [ 3336-41-2 ]
  • [ 3337-59-5 ]
YieldReaction ConditionsOperation in experiment
98% Step 1: Methyl 3,5-dichloro-4-hydroxybenzate. To a suspension of 5.00 g (24.2 mmol) of <strong>[3336-41-2]3,5-dichloro-4-hydroxybenzoic acid</strong> in 50 ml of MeOH was stirred in a 0 C. ice bath under Ar, 5.0 ml (68.5 mmol) of thionyl chloride was added over a period of 20 min. The reaction mixture was stirred for 1.5 hours more, then warmed to room temperature overnight. The mixture was extracted with EtOAc, washed with brine, and water, dried (MgSO4), filtered, and concentrated to afford a white solid (5.26 g, 98% yield): m.p. 117-119 C.: Rf 0.69 (40% EtOAc/hexane); 1H NMR (400 MHz, CDCl3) delta3.91 (s, 3, CH3), 6.28 (s, 1, OH), 7.97 ppm (s, 2, ArH).
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