3-Isoxazolecarboxylicacid,5-(2-thienyl)-,ethyl ester

Name: 3-Isoxazolecarboxylicacid,5-(2-thienyl)-,ethyl ester
SKU: ACM90924542
Rating: 5 (1 reviews)

CAS

90924-54-2

Catalog Number

ACM90924542

Category

Other Products

Molecular Weight

223.25

Molecular Formula

C₁₀H₉NO₃S

COA MSDS SDS Spec Sheet

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Specification

Synonyms

AKOS PAO-1404;ETHYL 5-(THIOPHEN-2-YL)ISOXAZOLE-3-CARBOXYLATE;ETHYL 5-(2-THIENYL)ISOXAZOLE-3-CARBOXYLATE;RARECHEM AL BI 1296;Ethyl 5-(2-thienyl)isoxazole-3-carboxylate 97%

IUPAC Name

ethyl 5-thiophen-2-yl-1,2-oxazole-3-carboxylate

SMILES

CCOC(=O)C1=NOC(=C1)C2=CC=CS2

InChI Key

YPIUQIUZEYMWAX-UHFFFAOYSA-N

Boiling Point

379.7ºC at 760 mmHg

Melting Point

47.5-51.5ºC

Flash Point

183.4ºC

Density

1.278g/cm³

Exact Mass

223.03000

Hazard Statements

Xi: Irritant;

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of 3-Isoxazolecarboxylic acid, 5-(2-thienyl)-,ethyl ester?

The molecular formula is C10H9NO3S.

What is the molecular weight of 3-Isoxazolecarboxylic acid, 5-(2-thienyl)-,ethyl ester?

The molecular weight is 223.25 g/mol.

What is the IUPAC name of 3-Isoxazolecarboxylic acid, 5-(2-thienyl)-,ethyl ester?

The IUPAC name is ethyl 5-thiophen-2-yl-1,2-oxazole-3-carboxylate.

What is the InChI of 3-Isoxazolecarboxylic acid, 5-(2-thienyl)-,ethyl ester?

The InChI is InChI=1S/C10H9NO3S/c1-2-13-10(12)7-6-8(14-11-7)9-4-3-5-15-9/h3-6H,2H2,1H3.

What is the InChIKey of 3-Isoxazolecarboxylic acid, 5-(2-thienyl)-- ethyl ester?

The InChIKey is YPIUQIUZEYMWAX-UHFFFAOYSA-N.

What is the canonical SMILES of 3-Isoxazolecarboxylic acid, 5-(2-thienyl)-- ethyl ester?

The canonical SMILES is CCOC(=O)C1=NOC(=C1)C2=CC=CS2.

How many hydrogen bond acceptors does 3-Isoxazolecarboxylic acid, 5-(2-thienyl)-,ethyl ester have?

It has 5 hydrogen bond acceptors.

What is the topological polar surface area of 3-Isoxazolecarboxylic acid, 5-(2-thienyl)-- ethyl ester?

The topological polar surface area is 80.6 Å2.

How many rotatable bond counts does 3-Isoxazolecarboxylic acid, 5-(2-thienyl)-,ethyl ester have?

It has 4 rotatable bonds.

Is 3-Isoxazolecarboxylic acid, 5-(2-thienyl)-,ethyl ester a canonical compound?

Yes, it is canonicalized according to PubChem.

Upstream Synthesis Route 1

36983-36-5

90924-54-2

Reference: [1] Chemistry - A European Journal, 2012, vol. 18, # 1, p. 213 - 222
[2] Drug Development Research, 2013, vol. 74, # 3, p. 162 - 172
[3] Patent: US2018/271837, 2018, A1, . Location in patent: Paragraph 0135-0136

Upstream Synthesis Route 2

785732-30-1

90924-54-2

Reference: [1] Patent: WO2017/210685, 2017, A1, . Location in patent: Paragraph 488; 491-492

Upstream Synthesis Route 3

88-15-3

90924-54-2

Reference: [1] Chemistry - A European Journal, 2012, vol. 18, # 1, p. 213 - 222
[2] Drug Development Research, 2013, vol. 74, # 3, p. 162 - 172
[3] Patent: WO2017/210685, 2017, A1,
[4] Patent: US2018/271837, 2018, A1,

Downstream Synthesis Route 1

90924-54-2

90004-25-4

Reference: [1]Gardner,T.S. et al.
[Journal of Organic Chemistry, 1961, vol. 26, p. 1514 - 1518]

Downstream Synthesis Route 2

90924-54-2

465514-11-8

Reference: [1]Salonen, Laura M.; Holland, Mareike C.; Kaib, Philip S. J.; Haap, Wolfgang; Benz, Jörg; Mary, Jean-Luc; Kuster, Olivier; Schweizer, W. Bernd; Banner, David W.; Diederich, François
[Chemistry - A European Journal, 2012, vol. 18, # 1, p. 213 - 222]

* For details of the synthesis route, please refer to the original source to ensure accuracy.

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