[ CAS No. 57598-51-3 ] {[proInfo.proName]}

Name: 57598-51-3|2-Ethyl-3-methoxybenzoic acid|98%
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3d Animation Molecule Structure of 57598-51-3

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Quality Control of [ 57598-51-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 57598-51-3 ]

SDS Specification

Alternatived Products of [ 57598-51-3 ]

Product Details of [ 57598-51-3 ]

CAS No. :	57598-51-3	MDL No. :	MFCD11100772
Formula :	C₁₀H₁₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXCOEMMGBRUEEG-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	12247212
Synonyms :

Calculated chemistry of [ 57598-51-3 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.67
TPSA :	46.53 Å²

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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.571 mg/ml ; 0.00317 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.265 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.368 mg/ml ; 0.00204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Safety of [ 57598-51-3 ]

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 [ 57598-51-3 ]

* 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.

Upstream synthesis route of [ 57598-51-3 ]
Downstream synthetic route of [ 57598-51-3 ]

[ 57598-51-3 ] Synthesis Path-Upstream 1~4

1
[ 180341-35-9 ]
[ 75-03-6 ]
[ 57598-51-3 ]

Reference： [1] Patent: US5530028, 1996, A,

2
[ 5653-62-3 ]
[ 57598-51-3 ]

Reference： [1] Chemische Berichte, 1944, vol. 77/79, p. 1,5

3
[ 102236-67-9 ]
[ 57598-51-3 ]
[ 135329-23-6 ]

Reference： [1] Chemische Berichte, 1944, vol. 77/79, p. 1,5

4
[ 57598-32-0 ]
[ 811-49-4 ]
[ 57598-51-3 ]

Reference： [1] Journal of Organic Chemistry, 1978, vol. 43, p. 1372 - 1379

[ 57598-51-3 ] Synthesis Path-Downstream 1~24

1
[ 67-56-1 ]
[ 57598-51-3 ]
[ 108593-43-7 ]

Reference： [1]Chemische Berichte,1948,vol. 81,p. 81,89

2
[ 57598-51-3 ]
[ 180341-36-0 ]

Reference： [1]Chemische Berichte,1948,vol. 81,p. 81,89

3
[ 102236-67-9 ]
[ 57598-51-3 ]
[ 135329-23-6 ]

Reference： [1]Chemische Berichte,1944,vol. 77/79,p. 1,5

4
[ 57598-32-0 ]
[ 811-49-4 ]
[ 57598-51-3 ]

Reference： [1]Journal of Organic Chemistry,1978,vol. 43,p. 1372 - 1379

6
[ 5653-62-3 ]
[ 57598-51-3 ]

Reference： [1]Chemische Berichte,1944,vol. 77/79,p. 1,5

7
[ 57598-51-3 ]
[ 857570-92-4 ]

Reference： [1]Chemische Berichte,1948,vol. 81,p. 81,89

8
[ 57598-51-3 ]
2-ethyl-bibenzyl-3,4'-diol [ No CAS ]

Reference： [1]Chemische Berichte,1948,vol. 81,p. 81,89

9
[ 57598-51-3 ]
[ 740799-71-7 ]

Reference： [1]Chemische Berichte,1948,vol. 81,p. 81,89

10
[ 57598-51-3 ]
[ 855926-63-5 ]

Reference： [1]Chemische Berichte,1948,vol. 81,p. 81,89

11
[ 57598-51-3 ]
[ 861057-34-3 ]

Reference： [1]Chemische Berichte,1948,vol. 81,p. 81,89

12
[ 57598-51-3 ]
[ 714251-61-3 ]

Reference： [1]Chemische Berichte,1948,vol. 81,p. 81,89

13
[ 57598-51-3 ]
2-ethyl-3,4'-methanediyl-di-phenol [ No CAS ]

Reference： [1]Chemische Berichte,1948,vol. 81,p. 81,89

14
[ 57598-51-3 ]
2-ethyl-3,4'-dimethoxy-stilbene [ No CAS ]

Reference： [1]Chemische Berichte,1948,vol. 81,p. 81,89

15
[ 57598-51-3 ]
[ 854037-25-5 ]

Reference： [1]Chemische Berichte,1948,vol. 81,p. 81,89

16
[ 57598-51-3 ]
[ 857566-68-8 ]

Reference： [1]Chemische Berichte,1948,vol. 81,p. 81,89

17
[ 57598-51-3 ]
2-(2-ethyl-3-methoxy-phenyl)-3-(4-methoxy-phenyl)-acrylonitrile [ No CAS ]

Reference： [1]Chemische Berichte,1948,vol. 81,p. 81,89

18
[ 57598-51-3 ]
2,2'-diethyl-3,3'-dimethoxy-benzil [ No CAS ]

Reference： [1]Chemische Berichte,1948,vol. 81,p. 81,89

19
[ 57598-51-3 ]
<i>N</i>-(2-ethyl-3-methoxy-benzoyl)-<i>N</i>'-benzenesulfonyl-hydrazine [ No CAS ]

Reference： [1]Chemische Berichte,1948,vol. 81,p. 81,89

20
[ 57598-51-3 ]
2'-ethyl-4,3'-dimethoxy-deoxybenzoin-(2,4-dinitro-phenylhydrazone) [ No CAS ]

Reference： [1]Chemische Berichte,1948,vol. 81,p. 81,89

21
[ 180341-35-9 ]
[ 75-03-6 ]
[ 57598-51-3 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; n-butyllithium; ammonium chloride; In tetrahydrofuran; methanol; aq. sodium hydroxide; dichloromethane; water;	EXAMPLE 11 Preparation of 2-Ethyl-3-Methoxybenzoic Acid A 5 L, 4-necked round-bottom flask equipped with addition funnel, overhead stirring, and nitrogen purge was dried and charged with 128 g (623 mmoles) of 2-(3-methoxyphenyl)-5,5-dimethyloxazoline in 2.5 L of tetrahydrofuran. The mixture was cooled to -65 C. in a dry ice/isopropanol bath, and 450 mL of 1.6N n-butyl lithium was added slowly. After complete addition, the mixture was stirred for 1.5 hours at -45 to -30 C. After cooling to -45 C., ethyl iodide was added (80 mL, 1 mole). The temperature was maintained at -45 C. for 20 minutes, the mixture was allowed to warm to room temperature and was stirred overnight. Saturated ammonium chloride was added with ice cooling, and the mixture extracted several times with ether. The organic extracts were combined, dried over sodium sulfate, and solvent was removed in vacuo to give an oily solid. The solid was dissolved in 1 L of 6N hydrochloric acid in 3:1 water:methanol and heated at reflux for 15 hours. The hydrolysis was monitored by 1 H NMR and shown to be about 75% complete. Additional acid was added (200 mL of 6N hydrochloric acid in 3:1 water:methanol), and the mixture was heated again at reflux for 8 hours. The mixture was cooled on ice, solids were collected, and dissolved in 10% aq. sodium hydroxide/methylene chloride. The aqueous layer was removed, acidified, and filtered to yield a tan solid which was air-dried at room temperature (53 g). An additional 23 g of product was obtained by further acidic hydrolysis of the methylene chloride extract. The melting point of the desired acid was 100-101 C.

Reference： [1]Patent: US5530028,1996,A

22
[ 57598-51-3 ]
[ 168899-32-9 ]

Yield	Reaction Conditions	Operation in experiment
		By a similar procedure to that used in Example 1 above, <strong>[57598-51-3]2-ethyl-3-methoxybenzoic acid</strong> (3.95 g, 21.9 mmole) was demethylated to give crude 2-ethyl-3-hydroxybenzoic acid (4.30 g, acetic acid odor, m.p. after drying 137-162C, mostly 156-162C).

Reference： [1]Patent: EP984009,2000,A1

23
[ 57598-51-3 ]
[ 75-05-8 ]
2-acetyl-4-methoxy-3-methylisoindolin-1-one [ No CAS ]

Reference： [1]Chemistry - A European Journal,2016,vol. 22,p. 6208 - 6212

24
[ 57598-51-3 ]
2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine [ No CAS ]
(2-ethyl-3-methoxyphenyl)(2-methyl-3-phenyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)methanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In ethyl acetate; at 20.0℃; for 1.0h;Inert atmosphere;	General procedure: To a solution of 2-methyl-3-phenyl-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-c]pyridine, Intermediate 1, (150 mg, 0.7 mmol) in dichloromethane (DCM) (5.0 mL) was added HATU (348 mg, 0.91 mmol), followed by DIPEA (0.6 mL, 3.5 mmol) and 1-naphthoic acid (222 mg, 1.3 mmol), and the mixture stirred at room temperature for 1 h. The reaction mixture was diluted with water and the aqueous layer extracted with DCM (*2). The combined organics were washed with brine, dried over Na2SO4, filtered, and concentrated in vacuo. The crude residue was purified by reverse-phase HPLC (Method A) to afford the title compound as a white solid (94 mg, 36% yield). MS (ESI): mass calcd. for C24H21N3O, 367.1; m/z found, 368.1 [M+H]+. 1H NMR (400 MHz, Methanol-d4) delta 8.12-7.93 (m, 2H), 7.89-7.74 (m, 1H), 7.67-7.35 (m, 9H), 5.20-4.92 (m, 2H), 4.46-4.22 (m, 1H), 4.13-3.98 (m, 0.3H), 3.76 (d, J=54.9 Hz, 3H), 3.52-3.41 (m, 1H), 2.93-2.75 (m, 0.7H), 2.57-2.30 (m, 1H).

Reference： [1]Patent: US2020/102303,2020,A1 .Location in patent: Paragraph 0371; 0713-0714; 0727-0728

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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
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P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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H226	Flammable liquid and vapour
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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H252	Self-heating in large quantities; may catch fire
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H261	In contact with water releases flammable gas
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H301	Toxic if swallowed
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H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
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H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 57598-51-3 ] {[proInfo.proName]}

Quality Control of [ 57598-51-3 ]

Related Doc. of [ 57598-51-3 ]

Product Details of [ 57598-51-3 ]

Calculated chemistry of [ 57598-51-3 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 57598-51-3 ]

Application In Synthesis of [ 57598-51-3 ]

[ 57598-51-3 ] Synthesis Path-Upstream 1~4

[ 57598-51-3 ] Synthesis Path-Downstream 1~24

Related Functional Groups of [ 57598-51-3 ]

Aryls

Ethers

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 57598-51-3 ]