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[ CAS No. 636-46-4 ] {[proInfo.proName]}

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Chemical Structure| 636-46-4
Chemical Structure| 636-46-4
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Product Details of [ 636-46-4 ]

CAS No. :636-46-4 MDL No. :MFCD00010391
Formula : C8H6O5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BCEQKAQCUWUNML-UHFFFAOYSA-N
M.W : 182.13 Pubchem ID :12490
Synonyms :
Chemical Name :4-Hydroxyisophthalic acid

Calculated chemistry of [ 636-46-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 42.38
TPSA : 94.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.69
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : 0.63
Log Po/w (SILICOS-IT) : 0.15
Consensus Log Po/w : 0.75

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.35 mg/ml ; 0.00741 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.142 mg/ml ; 0.000777 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.57
Solubility : 49.0 mg/ml ; 0.269 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 636-46-4 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 636-46-4 ]

* 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 [ 636-46-4 ]

[ 636-46-4 ] Synthesis Path-Downstream   1~4

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YieldReaction ConditionsOperation in experiment
92% With thionyl chloride; at 0 - 20℃; for 6.5h;Reflux; Thionyl chloride (15 mL, 206 mmol) was added dropwise to a solution of 4-hydroxyisophthalic acid(5 g, 27.5 mmol, commercially available from, for example, Sigma Aldrich) in MeOH (50 mL) at 0 °Cunder nitrogen. The resulting solution was stirred at rt for 30 mm before heating gently to reflux for6 h. The reaction was allowed to cool. Upon cooling, a precipitate formed which was collected byfiltration to afford dimethyl 4-hydroxyisophthalate (5.32 g, 25.3 mmol, 92percent yield) as a white solid.LCMS (Formic): Retention time 1.02, poor ionisation1H NMR (DMSO-d6, 400 MHz): O (ppm) 11.01 (5, 1H), 8.36 (d, J=2.4 Hz, 1H), 8.04 (dd, J=8.6,2.4 Hz, 1H), 7.10 (d, J=8.6 Hz, 1H), 3.91 (5, 3H), 3.83 (5, 3H)
86% With thionyl chloride; for 3h;Reflux; 20 g (109.9 mmol) of 4-hydroxyisophthalic acid was added to 330 mL of anhydrous methanol. With stirring at room temperature, 130 g (1099 mmol) of thionyl chloride was slowly added dropwise to the above solution and it was dripped within 40 minutes. After dripping, warm up to a slow reflux of the solution. The reaction was monitored by TLC (petroleum ether: ethyl acetate = 3:1) and the reaction was complete after 3 hours. After cooling to room temperature, a white solid precipitated. The solid was filtered and the cake was washed with plenty of water and dried in vacuo. The resulting solid was dissolved in 120 mL of ethyl acetate, and the ethyl acetate solution was washed with 90 mL of saturated sodium bicarbonate solution, 70 mL of distilled water, and 70 mL of saturated saline, dried over anhydrous sodium sulfate, filtered, and rotary evaporated to give 15 g of a white solid. The rate is 86%).
With sulfuric acid; for 22h;Heating / reflux; a) 4-Hydroxyisophthalic acid dimethyl ester To a solution of 4-hydroxyisophthalic acid (16.0 g) in methanol (150 mL) was added conc. sulfuric acid (5 mL), and the mixture was heated for 22 hours under reflux. Then, the reaction solution was allowed to stand for cooling down to room temperature, diluted with water (150 mL), and added with sodium bicarbonate (15 g). The resulting precipitate was filtered, washed successively with water/methanol (1:1, v/v) (150 mL) and water, and dried to give the title compound (17.45 g).
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  • [ 41684-11-1 ]
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