[ CAS No. 85614-43-3 ] {[proInfo.proName]}

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Quality Control of [ 85614-43-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 85614-43-3 ]

SDS Specification

Alternatived Products of [ 85614-43-3 ]

Product Details of [ 85614-43-3 ]

CAS No. :	85614-43-3	MDL No. :	MFCD04038819
Formula :	C₁₂H₁₄O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LYSUGZLJKRSLHM-UHFFFAOYSA-N
M.W :	222.24	Pubchem ID :	3020842
Synonyms :

Calculated chemistry of [ 85614-43-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.34
TPSA :	55.76 ?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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.193 mg/ml ; 0.000868 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0317 mg/ml ; 0.000143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.29 mg/ml ; 0.0013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Safety of [ 85614-43-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 85614-43-3 ]

* 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 [ 85614-43-3 ]

[ 85614-43-3 ] Synthesis Path-Downstream 1~12

1
[ 85614-43-3 ]
[ 2216-99-1 ]

Yield	Reaction Conditions	Operation in experiment
98%		110 g of <strong>[85614-43-3]methyl 5-allyl-3-methoxysalicylate</strong> (97% pure Aldrich grade) was transferred into a 2000ml 3-necked round bottom flask (RBF) fitted with an overhead stirrer and a reflux condenser. To this aqueous NaOH solution (44 g of NaOH in 1000 ml water) was added and the resultant mixture was refluxed with stirring (bath temp. 110C) for 2-3 h. Progress of the reaction was monitored by quenching aliquot sample with dilute hydrochloric acid followed by extraction with solvent (ethylene dichloride (EDC) or ether) and analyzing by HPLC (area %) for the conversion of ester to acid. Having ensured the complete conversion by HPLC, cool the reaction mixture to room temperature (25 C) and add the same drop wise into a beaker containing dilute HC1 (140 ml 35% HC1 in 350 ml water) with stirring. The acid (product) precipitates as a solid and the resultant slurry was stirred for about an hour, then filtered, washed with DM water till chloride free and dried (110 C for 8h, moisture ~<1%). Yield: 101 g (98%), purity: 99.7% (HPLC area %).
	With sodium hydroxide; In methanol; water; at 50℃; for 2h;	Methyl 5-allyl-3-methoxysalicylate (manufactured by Tokyo Kasei Kogyo Co., Ltd.)10 parts,200 parts of water and 100 parts of methanol, followed by the addition of 1.8 parts of sodium hydroxide and heating at 50 DEG C for 2 hours.After cooling, the reaction solution was added to 200 parts of ice water, stirred for 1 hour, and then hydrochloric acid was added until the pH became 2. The resulting precipitate was filtered and washed with 200 parts of ion-exchanged water to obtain 8.5 parts of a compound represented by the formula (BC-14-A).

Reference： [1]Patent: WO2015/15445,2015,A2 .Location in patent: Paragraph 0134
[2]Justus Liebigs Annalen der Chemie,1919,vol. 418,p. 102
[3]Patent: KR2015/41745,2015,A .Location in patent: Paragraph 0359-0360

2
[ 85614-43-3 ]
[ 857599-38-3 ]

Reference： [1]Chemische Berichte,1940,vol. 73,p. 1369,1372

3
[ 85614-43-3 ]
2-benzyloxy-3-methoxy-5-propyl-benzoic acid [ No CAS ]

Reference： [1]Chemische Berichte,1952,vol. 85,p. 86,88

4
[ 96619-89-5 ]
[ 85614-43-3 ]

Yield	Reaction Conditions	Operation in experiment
8.6 g	at 200℃; for 2h;	Under a nitrogen atmosphere, 10.0 g of methyl 2-hydroxy-3-methoxybenzoate (3) was added to a three-necked flask.4.2 g of sodium hydroxide, 100 ml of acetone was added as a solvent, and the oil bath was heated and refluxed for 60 minutes.Then, 11.3 ml of allyl bromide was added dropwise, and the reaction was continued for 10 hours. After the reaction was completed, the temperature was lowered to room temperature.Filtration, evaporation of the solvent to obtain an oil (4), warming to 200 C, reaction for 2 hours, cooling,Purification by cyclohexane:acetone = 1:1 to give the white solid solid methyl 2-hydroxy-3-methoxy-5-allylbenzoate (5) 8.6 g,The purity is 96.8%.

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 1612 - 1624
[2]Justus Liebigs Annalen der Chemie,1919,vol. 418,p. 102
[3]Patent: CN109836351,2019,A .Location in patent: Paragraph 0017-0018; 0020-0021

5
[ 85614-43-3 ]
[ 62-53-3 ]
[ 97-53-0 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1919,vol. 418,p. 102

6
[ 85614-43-3 ]
[ 74-88-4 ]
[ 133129-47-2 ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 1612 - 1624
[2]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 4467 - 4469

7
[ 85614-43-3 ]
[ 110057-59-5 ]