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Structure of 2-Ethyl-3-methoxybenzoic acid
CAS No.: 57598-51-3

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Quality Control of [ 57598-51-3 ] Purity: 98% SDS Specification

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Product Details of [ 57598-51-3 ]

CAS No. :	57598-51-3
Formula :	C₁₀H₁₂O₃
M.W :	180.20
SMILES Code :	O=C(O)C1=CC=CC(OC)=C1CC
English Name :	2-Ethyl-3-methoxybenzoic acid
MDL No. :	MFCD11100772
InChI Key :	RXCOEMMGBRUEEG-UHFFFAOYSA-N
Pubchem ID :	12247212

Safety of [ 57598-51-3 ]

GHS Pictogram:
Signal Word:
Hazard Statements:
Precautionary Statements:
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UN#:
Packing Group:

Computational Chemistry of [ 57598-51-3 ] Show Less

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 ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	46.53 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.82
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.22
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.96
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	1.94
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	2.04
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.99

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.5
Solubility	0.571 mg/ml ; 0.00317 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.83
Solubility	0.265 mg/ml ; 0.00147 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-2.69
Solubility	0.368 mg/ml ; 0.00204 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.82 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.56

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.51

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.

Downstream synthetic route of [ 57598-51-3 ]

[ 57598-51-3 ] Synthesis Path-Downstream 1~19

1
[ CAS Unavailable ]
[ 57598-51-3 ]
[ 108593-43-7 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid
100 %	With sulfuric acid Inert atmosphere; Reflux;
80 %	With sulfuric acid Reflux;	13.A Step A To a solution of 2-ethyl-3-methoxybenzoic acid (4.23 g, 23.5 mmol) in MeOH (120 mL) was added sulfuric acid (2.00 mL, 37.6 mmol) and the reaction was stirred for 16 hours under reflux. The reaction was cooled 186 5984380 v1 10775174 v1 down to room temperature and the solvent was removed in vacuo. The residue was dissolved with Et2O, sat. aq. NaHCO3solution was added then water. The layers were separated, and the aqueous layer was extracted twice with Et2O. Combined organic layers were washed with brine, dried over Na2SO4and concentrated in vacuo. The crude residue was eluted with mixture of cyclohexane/Et2O (3:2). The filtrate was concentrated to obtain methyl 2-ethyl-3-methoxybenzoate (3.67 g, 18.9 mmol, 80%) as a colorless oil.

References: [1]Richtzenhain; Meyer-Delius [Chemische Berichte, 1948, vol. 81, p. 81,89].
[2]Si, Xu-Ge; Feng, Shi-Xiong; Wang, Zhuo-Yan; Chen, Xiaoyu; Xu, Meng-Meng; Zhang, Yu-Zhen; He, Jun-Xiong; Yang, Limin; Cai, Quan [Angewandte Chemie - International Edition, 2023, vol. 62, # 32][Angew. Chem., 2023, vol. 135, # 32].
[3]Current Patent Assignee: CAPTOR THERAPEUTICS - WO2024/121256, 2024, A1 Location in patent: Page/Page column 186-187.

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

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride
	With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0 - 20℃;
	With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0 - 20℃;

References: [1]Richtzenhain; Meyer-Delius [Chemische Berichte, 1948, vol. 81, p. 81,89].
[2]Chen, Hui; Jin, Weiwei; Yu, Shouyun [Organic Letters, 2020, vol. 22, # 15, p. 5910 - 5914].
[3]Zhang, Zhide; Deng, Yangling; Hou, Ming; Lai, Xiaojing; Guan, Meng; Zhang, Fengzhi; Qi, Rui; Qiu, Guanyinsheng [Chemical Communications, 2022, vol. 58, # 98, p. 13644 - 13647].

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

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid

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

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

Yield	Reaction Conditions	Operation in experiment
	(i) THF, (ii) aq. HCl; Multistep reaction;

References: [1]Meyers,A.I. et al. [Journal of Organic Chemistry, 1978, vol. 43, p. 1372 - 1379].

Yield	Reaction Conditions	Operation in experiment
	Verb. 4a, Ethyllithium;

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

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: diethyl ether / anschliessend Behandeln mit wss. Salzsaeure 2: aqueous sulfuric acid

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

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

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: thionyl chloride 2: diazomethane; diethyl ether / Erwaermen einer Loesung des Reaktionsprodukts in Dioxan mit einem Gemisch von Silberoxid, Natriumthiosulfat und Natriumcarbonat in Wasser 3: thionyl chloride