[ CAS No. 2510-27-2 ] {[proInfo.proName]}

Name: 2510-27-2|2-(3,5-Dimethylisoxazol-4-yl)acetic acid|98%
Brand: Ambeed
SKU: A226330
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3d Animation Molecule Structure of 2510-27-2

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Quality Control of [ 2510-27-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2510-27-2 ]

SDS Specification

Alternatived Products of [ 2510-27-2 ]

Product Details of [ 2510-27-2 ]

CAS No. :	2510-27-2	MDL No. :	MFCD05864546
Formula :	C₇H₉NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZEONKMXUCHNYRN-UHFFFAOYSA-N
M.W :	155.15	Pubchem ID :	2063338
Synonyms :

Calculated chemistry of [ 2510-27-2 ]

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 :	63.33 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	6.13 mg/ml ; 0.0395 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	4.53 mg/ml ; 0.0292 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	2.59 mg/ml ; 0.0167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

Safety of [ 2510-27-2 ]

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 [ 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 1~58

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

Reference： [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 ]

Reference： [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 ]

Reference： [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 ]

Reference： [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.

Reference： [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.

Reference： [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.

Reference： [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 ]

Reference： [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 ]

Reference： [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 ]

Reference： [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 ]

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

13
[ 18835-02-4 ]
[ 2510-27-2 ]

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

14
[ 2510-27-2 ]
C₂₆H₃₀N₄O₅S [ No CAS ]

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

15
[ 2510-27-2 ]
[ 1443208-91-0 ]

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

16
[ 13984-53-7 ]
[ 2510-27-2 ]

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

17
[ 154928-90-2 ]
[ 2510-27-2 ]

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

18
[ 2510-27-2 ]
C₉H₁₇N₃O₂ [ No CAS ]
C₁₆H₂₄N₄O₄ [ No CAS ]

Reference： [1]ACS Combinatorial Science,2016,vol. 18,p. 616 - 624

19
[ 2510-27-2 ]
3-[1-(azetidin-3-ylsulfonyl)-4-piperidyl]furo[3,2-b]pyridine hydrochloride [ No CAS ]
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-furo[3,2-b]pyridin-3-ylpiperidin-1-yl)sulfonylazetidin-1-yl]ethanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
15 mg	With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃; for 1.0h;	To the solution of 3-[l -(azetidin-3 -yl sulfonyl)-4-piperidyl] furo [3 ,2-b]pyridinehydrochloride salt (35.8 mg, 1 equiv.) and <strong>[2510-27-2]2-(3,5-dimethylisoxazol-4-yl)acetic acid</strong> (17.1 mg, 1.1 equiv.) in DMF (1.0 mL) DIPEA (57.4 1iL, 3.3 equiv.) was added, followed by HATU (41.8 mg, 1.1 equiv.), and the resulting solution was stirred at RT. After one hour, reaction mixture was diluted with EtOAc (10 mL), transferred to a separatory funnelcontaining distilled water and extracted with EtOAc (3 x 100 mL). The combined organic extracts were dried over Na2SO4, filtered, and solvent was removed in vacuo. The crude product was purified by preparative TLC eluting with 10% MeOHIEtOAc to afford the expected product (15 mg). LCMS: MW (calcd): 458.53; MS (ES, m/z): 459.7 [M+H].

Reference： [1]Patent: WO2018/78360,2018,A1 .Location in patent: Page/Page column 171; 266

20
[ 2510-27-2 ]
[ 40217-17-2 ]
(R)-4-benzyl-3-(2-(3,5-dimethylisoxazol-4-yl)acetyl)oxazolidin-2-one [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2018,vol. 83,p. 14245 - 14261

21
[ 2510-27-2 ]
(2R)-2-amino-N-(cyanomethyl)-3-[4-(2-pyridyl)piperazin-1-yl]sulfonyl-propanamide [ No CAS ]
C₂₁H₂₇N₇O₅S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 50℃;

Reference： [1]Schade, Markus; Merla, Beatrix; Lesch, Bernhard; Wagener, Markus; Timmermanns, Simone; Pletinckx, Katrien; Hertrampf, Torsten [Journal of Medicinal Chemistry, 2020, vol. 63, # 20, p. 11801 - 11808]

22
[ 2510-27-2 ]
(2S)-2-amino-N-(cyanomethyl)-3-[4-(2-pyridyl)piperazin-1-yl]sulfonyl-propanamide [ No CAS ]
C₂₁H₂₇N₇O₅S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 50℃;

23
[ 2510-27-2 ]
1-(4-fluorobenzyl)-3-(3,5-dimethylisoxazol-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidinium inner salt [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: sulfuric acid / Reflux 2: sodium hydride / Reflux 3: sodium hydroxide; water / ethanol / 20 °C 4: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane 5: triethylamine / dichloromethane / 20 °C
	Multi-step reaction with 5 steps 1: sulfuric acid / Reflux 2: sodium hydride / Reflux 3: sodium hydroxide; water / ethanol / 20 °C 4: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 20 °C 5: triethylamine / dichloromethane / 20 °C