2510-27-2|2-(3,5-Dimethylisoxazol-4-yl)acetic acid| Ambeed

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Quality Control of [ 2510-27-2 ] Purity: 98% SDS Specification

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Product Details of [ 2510-27-2 ]

CAS No. :	2510-27-2
Formula :	C₇H₉NO₃
M.W :	155.15
SMILES Code :	O=C(O)CC1=C(C)ON=C1C
MDL No. :	MFCD05864546
InChI Key :	ZEONKMXUCHNYRN-UHFFFAOYSA-N
Pubchem ID :	2063338

Safety of [ 2510-27-2 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 2510-27-2 ] Show Less

Physicochemical Properties

Num. heavy atoms	11
Num. arom. heavy atoms	5
Fraction Csp3	0.43
Num. rotatable bonds	2
Num. H-bond acceptors	4.0
Num. H-bond donors	1.0
Molar Refractivity	37.98
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	63.33 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.22
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	0.63
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	0.92
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.	0.06
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	1.37
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	0.84

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.4
Solubility	6.13 mg/ml ; 0.0395 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-1.53
Solubility	4.53 mg/ml ; 0.0292 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very 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	-1.78
Solubility	2.59 mg/ml ; 0.0167 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.	-6.8 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)	2.75

Application In Synthesis of [ 2510-27-2 ]

* 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 [ 2510-27-2 ]

[ 2510-27-2 ] Synthesis Path-Downstream 1~20

1
[ 113618-89-6 ]
[ 2510-27-2 ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 2773 - 2788.
[2]Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1901,vol. 132,p. 698.
Annales de Chimie (Cachan, France),1902,vol. <7> 26,p. 313.

2
[ 6066-82-6 ]
[ 2510-27-2 ]
N-<(3,5-dimethylisoxazol-4-yl)-acetoxy>-succinimide [ No CAS ]

References: [1]Chemistry of Heterocyclic Compounds,1998,vol. 34,p. 1296 - 1307.
[2]Acta Chimica Hungarica,1992,vol. 129,p. 87 - 94.

3
[ 2510-27-2 ]
[ 37059-79-3 ]
diphenylmethyl 7β-(3,5-dimethylisoxazol-4-yl-acetamido)-3-<(2-methylthiadiazol-5-yl)-thiomethyl>-ceph-3-em-4-carboxylate [ No CAS ]

References: [1]Acta Chimica Hungarica,1992,vol. 129,p. 87 - 94.

4
[ 2510-27-2 ]
[ 53090-86-1 ]
diphenylmethyl 7β-(3,5-dimethylisoxazol-4-yl-acetamido)-3-<(1-methyltetrazol-5-yl)-thiomethyl>-ceph-3-em-4-carboxylate [ No CAS ]

References: [1]Chemistry of Heterocyclic Compounds,1998,vol. 34,p. 1296 - 1307.
[2]Acta Chimica Hungarica,1992,vol. 129,p. 87 - 94.

5
[ 2510-27-2 ]
[ 144102-13-6 ]

Yield	Reaction Conditions	Operation in experiment
	With oxalyl dichloride;N,N-dimethyl-formamide; In 1,2-dichloro-ethane; at 20℃; for 1.0h;	Example 9 2-(1-{4-[2-(3,5-Dimethyl-isoxazol-4-yl)-acetylamino]-2-fluoro-phenyl}-piperidin-4-yl)-N,N-diethyl-2-phenyl-acetamide; A mixture of <strong>[2510-27-2](3,5-dimethyl-isoxazol-4-yl)-acetic acid</strong> (1.0 mmol) and DMF (0.050 mL) in DCE (10 mL) was treated with (COCl)2 (10 mmol), dropwise. The mixture was stirred at rt for 1 h and was concentrated.

References: [1]Acta Chimica Hungarica,1992,vol. 129,p. 87 - 94.
[2]Patent: US2007/100141,2007,A1 .Location in patent: Page/Page column 30-31; 33.

6
[ 2510-27-2 ]
[ 15205-11-5 ]
N-[(2-chloro-4-fluorophenyl)methyl]-2-(3,5-dimethyl-4-isoxazolyl)acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethylmorpholine;; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 22℃; for 18.0h;	Example 1 lambda/-[(2-Chloro-4-fluorophenyl)methyl]-2-(3,5-dimethyl-4- isoxazolyl)acetamide (E1 ); (3,5-Dimethyl-4-isoxazolyl)acetic acid (0.100 g, 0.64 mmol, purchased from commercial sources) was dissolved in anhydrous dimethylformamide (3 ml) and to this was added water soluble carbodiimide (0.148 g, 0.773 mmol), 1- hydroxybenzotriazole (0.104 g, 0.77 mmol), N-ethyl morpholine (0.246 ml, 1.93 mmol), and [(2-chloro-4-fluorophenyl)methyl]amine (0.1 17 g). The mixture was stirred at room temperature (22C) for 18 hrs and then evaporated to give the crude product. The crude material was purified by mass-directed automated HPLC to give pure lambda/-[(2-chloro-4-fluorophenyl)methyl]-2-(3,5-dimethyl-4-isoxazolyl)acetamide (0.135 g) as a white solid. LC/MS [M+H]+ = 297, retention time = 2.46 minutes.

References: [1]Patent: WO2007/141269,2007,A1 .Location in patent: Page/Page column 16.

7
1-(2-bromo-4-fluorophenyl)methan-1-amine [ No CAS ]
[ 2510-27-2 ]
N-[(2-bromo-4-fluorophenyl)methyl]-2-(3,5-dimethyl-4-isoxazolyl)acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethylmorpholine;; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃; for 5.0h;	Example 2 lambda/-[(2-Bromo-4-fluorophenyl)methyl]-2-(3,5-dimethyl-4- isoxazolyl)acetamide (E2); (3,5-Dimethyl-4-isoxazolyl)acetic acid (0.051 g, 0.33 mmol) was dissolved in dichloromethane (4 ml) and to this was added water soluble carbodiimide (0.059 g, 0.31 mmol), 1-hydroxybenzotriazole (0.041 g, 0.31 mmol), N-ethyl morpholine (0.156 ml, 1.24 mmol), and [(2-bromo-4-fluorophenyl)methyl]amine (0.075 g, 0.31 mmol). The mixture was stirred at room temperature for 5 hrs and then the mixture was washed sequentially with saturated aqueous sodium hydrogen carbonate and 2N aqueous hydrogen chloride. The organic layer was filtered through a hydrophobic frit and evaporated to give the crude product. The crude material was purified by mass- directed automated HPLC to give pure lambda/-[(2-bromo-4-fluorophenyl)methyl]-2-(3,5- <n="18"/>dimethyl-4-isoxazolyl)acetamide (0.061 g) as a white solid. LC/MS [M+H]+ = 341 , retention time = 2.57 minutes.

References: [1]Patent: WO2007/141269,2007,A1 .Location in patent: Page/Page column 16-17.

8
[ 2510-27-2 ]
7β-(3,5-dimethylisoxazol-4-yl-acetamido)-3-<(1-methyltetrazol-5-yl)-thiomethyl>-ceph-3-em-4-carboxylic acid [ No CAS ]

References: [1]Chemistry of Heterocyclic Compounds,1998,vol. 34,p. 1296 - 1307.
[2]Chemistry of Heterocyclic Compounds,1998,vol. 34,p. 1296 - 1307.
[3]Acta Chimica Hungarica,1992,vol. 129,p. 87 - 94.
[4]Acta Chimica Hungarica,1992,vol. 129,p. 87 - 94.
[5]Acta Chimica Hungarica,1992,vol. 129,p. 87 - 94.

9
[ 2510-27-2 ]
7β-(3,5-dimethylisoxazol-4-yl-acetamido)-3-<(2-methylthiadiazol-5-yl)-thiomethyl>-ceph-3-em-4-carboxylic acid [ No CAS ]

References: [1]Acta Chimica Hungarica,1992,vol. 129,p. 87 - 94.

Yield	Reaction Conditions	Operation in experiment
51%	With hydrazine hydrate; In methanol; at 20℃; for 3.0h;	General procedure: Ester Hydrolysis To a solution of the ester (1.0 eq.) in methanol (1.4 mL mmol"1) was added hydrazine monohydrate (1.5 eq.) and the reaction stirred at room temperature for 3 h. Reaction mixture was concentrated under reduced pressure, yielding carboxylic acid without further purification.

11
[ 123-54-6 ]
[ 2510-27-2 ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 2773 - 2788.
[2]Journal of Medicinal Chemistry,2014,vol. 57,p. 2773 - 2788.

12
[ 2510-27-2 ]
[ 1443209-30-0 ]
[ 1443209-37-7 ]