[ CAS No. 184901-84-6 ] {[proInfo.proName]}

Name: 184901-84-6|2-Hydroxy-2-(4-hydroxyphenyl)acetic acid hydrate|95% +(Loss on drying≤20%)
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SKU: A156212
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Quality Control of [ 184901-84-6 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 184901-84-6 ]

CAS No. :	184901-84-6	MDL No. :	MFCD00149283
Formula :	C₈H₁₀O₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATPBHLAWGXOMOR-UHFFFAOYSA-N
M.W :	186.16	Pubchem ID :	12677290
Synonyms :

Calculated chemistry of [ 184901-84-6 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	44.22
TPSA :	86.99 Å²

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) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	14.9 mg/ml ; 0.08 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	11.7 mg/ml ; 0.0629 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.66
Solubility :	40.4 mg/ml ; 0.217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Safety of [ 184901-84-6 ]

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 [ 184901-84-6 ]

* 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 [ 184901-84-6 ]

[ 184901-84-6 ] Synthesis Path-Downstream 1~22

1
[ 184901-84-6 ]
[ CAS Unavailable ]
[ 155794-54-0 ]

Yield	Reaction Conditions	Operation in experiment
95.9 g (57%)	In acetic acid	3.b Preparation of 5,7-di-tert-butyl-3-[4-(2-hydroxyethoxy)phenyl]-benzofuran-2-one (compound (105), Table 1). A mixture of 103.2 g (0.50 mol) of 2,4-di-tert-butylphenol and 102.4 g (0.55 mol) of 4-hydroxymandelic acid monohydrate in 100 ml of acetic acid is refluxed under a nitrogen atmosphere for 24 hours. The reaction mixture is then diluted with 140 ml of 50% aqueous acetic acid, cooled, and the precipitate formed is filtered off. The residue is washed with a further 200 ml of 50% aqueous acetic acid and then dried to give 95.9 g (57%) of 5,7-di-tert-butyl-3-(4-hydroxyphenyl)benzofuran-2-one, m.p. 187°-190° C.
	In acetic acid	1 EXAMPLE 1 EXAMPLE 1 Preparation of 5,7-di-tert-butyl-3-(4-hydroxyphenyl)benzofuran-2-one (compound (101), Table 1). A mixture of 103.2 g (0.50 mol) of 2,4-di-tert-butylphenol and 102.4 g (0.55 mol) of 4-hydroxymandelic acid monohydrate in 100 ml of acetic acid is refluxed for 24 hours under a nitrogen atmosphere. The reaction mixture is then diluted with 140 ml of 50% aqueous acetic acid, cooled, and the precipitate formed is filtered off. The residue is washed with another 200 ml of 50% aqueous acetic acid and then dried, giving 95.9 g (57%) of 5,7-di-tert-butyl-3-(4-hydroxyphenyl)benzofuran-2-one, melting point 187°-190° C. (compound (101), Table 1).

Reference： [1]Current Patent Assignee: BASF SE - US5428162, 1995, A
[2]Current Patent Assignee: BASF SE - US5488117, 1996, A

Yield	Reaction Conditions	Operation in experiment
		EXAMPLES 6 TO 8 EXAMPLES 6 TO 8 The procedures of Example 1 were repeated except that in the preparation of 4-hydroxymandelic acid monohydrate, the aqueous layer was extracted with methyl isobutyl ketone (Example 6), diethyl ether (Example 7) or n-butyl acetate (Example 8). The yields of 4-hydroxymandelic acid monohydrate were 73% by mole (Example 6), 42% by mole (Example 7) and 37% by mole (Example 8), respectively. Also, in each Example, the yield of 4-hydroxyphenylacetic acid to 4-hydroxymandelic acid was 94% by mole. When benzene and chloroform were employed as the extracting solvent, a trace amount of 4-hydroxymandelic acid was merely obtained.

Yield	Reaction Conditions	Operation in experiment
		2 EXAMPLE 2 After making the obtained aqueous layer strong-acidic by adding 65 g. of conc. hydrochloric acid, the extraction of the aqueous layer with ethyl acetate was carried out in the same manner as in Example 1 to give 67.9 g. of light yellow crystal of 4-hydroxymandelic acid monohydrate.
		EXAMPLES 3 TO 5 AND COMPARATIVE EXAMPLES 1 AND 2 EXAMPLES 3 TO 5 AND COMPARATIVE EXAMPLES 1 AND 2 The procedures of Example 1 were repeated except that upon the preparation of 4-hydroxymandelic acid monohydrate, potassium hydroxide was employed in an amount of 72.8 g. and the reaction of phenol and glyoxylic acid was conducted at a temperature shown in the following Table. The results are shown in the Table, in which the yields are based on glyoxylic acid.

4
[ CAS Unavailable ]
[ CAS Unavailable ]
[ 184901-84-6 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; potassium hydroxide In nitrogen; water	1 EXAMPLE 1 EXAMPLE 1 After replacing the air with nitrogen gas, a one liter three neck flask equipped with a stirrer and a thermometer was charged with 75.2 g. (0.8 mole) of phenol and an aqueous solution of 75.7 g. of potassium hydroxide dissolved in 600 ml. of water. To the flask was then added 74.1 g. of a 50% aqueous solution of glyoxylic acid (0.5 mole). The reaction was carried out at 55° C. for 2.0 hours with stirring in a nitrogen stream. After the completion of the reaction, the reaction mixture was cooled to room temperature and was acidified with 120 g. of a conc. hydrochloric acid, and then extracted with four 200 ml. portions of benzene to remove the unreacted phenol. The obtained aqueous layer was then extracted with 250 ml. of ethyl acetate. This extraction procedure was repeated 5 times. Ethyl acetate was distilled away from the resulting extract to give 68.5 g. of light yellow crystal of 4-hydroxymandelic acid monohydrate.

Reference： [1]Current Patent Assignee: Mitsubishi Chemical Corp (in: MCHC Group); MITSUBISHI CHEMICAL HOLDINGS CORPORATION - US4337355, 1982, A

5
[ 184901-84-6 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
		2 EXAMPLE 2 After the completion of the reaction, the reaction mixture was treated in the same manner as in Example 1 to give 51.5 g. of violet 4-hydroxyphenylacetic acid. The yield to 4-hydroxymandelic acid monohydrate was 89.8% by mole.

Reference： [1]Current Patent Assignee: Mitsubishi Chemical Corp (in: MCHC Group); MITSUBISHI CHEMICAL HOLDINGS CORPORATION - US4337355, 1982, A

6
[ 184901-84-6 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: potassium carbonate / N,N-dimethyl-formamide 2: lithium hydroxide 3: thionyl chloride 4: sodium hydrogencarbonate / water; ethyl acetate