3-Methylisoxazole-5-carboxylic acid

• CAS: 4857-42-5
• Catalog Number: ACM4857425
• Category: Other Products
• Molecular Weight: 127.10
• Molecular Formula: C₅H₅NO₃
• Synonyms: 5-Methylisoxazole-3-carboxylic acid, 644676_ALDRICH, ALBB-000121, CID76947, 3-Methyl-5-isoxazolecarboxylic acid, 3-Methylisoxazole-5-carboxylic acid, EINECS 222-289-4, EINECS 225-454-9, STK260850, 5-methyl-1,2-oxazole-3-carboxylic acid, TL8007308, T5225437, 3405-77-4, 4857-42-5
• IUPAC Name: 5-methyl-1,2-oxazole-3-carboxylic acid
• Canonical SMILES: CC1=NOC(=C1)C(=O)O
• InChI Key: BNMPIJWVMVNSRD-UHFFFAOYSA-N
• Boiling Point: 312.5ºC at 760mmHg
• Flash Point: 142.8ºC
• Density: 1.348g/cm³
• EC Number: 225-454-9
• Exact Mass: 127.02700
• H-Bond Acceptor: 4
• H-Bond Donor: 1

Synthetic Use

Upstream Synthesis Route 1

• 20577-61-1

• 3405-77-4
• 4857-42-5

Reference: [1] Gazzetta Chimica Italiana, 1942, vol. 72, p. 411,422
[2] Journal of the American Pharmaceutical Association (1912-1977), 1953, vol. 42, p. 594,597

Upstream Synthesis Route 2

• 7803-49-8
• 615-79-2

• 3405-77-4
• 4857-42-5

Reference: [1] Chemische Berichte, 1891, vol. 24, p. 3908[2] Chemische Berichte, 1909, vol. 42, p. 60

Upstream Synthesis Route 3

• 13608-39-4

• 4857-42-5

Reference: [1]Journal of Organic Chemistry USSR (English Translation),1966,vol. 2,p. 1736 - 1739
Zhurnal Organicheskoi Khimii,1966,vol. 2,p. 1766 - 1769

Upstream Synthesis Route 4

• 94165-54-5

• 4857-42-5

Reference: [1]Chemical and pharmaceutical bulletin,1962,vol. 10,p. 607 - 611

Upstream Synthesis Route 5

• 63366-79-0

• 4857-42-5

Reference: [1]Angewandte Chemie - International Edition,2016,vol. 55,p. 8353 - 8357
Angew. Chem.,2016,vol. 128,p. 8493 - 8497,5
[2]Patent: WO2006/91674,2006,A1 .Location in patent: Page/Page column 79
[3]European Journal of Medicinal Chemistry,1992,vol. 27,p. 581 - 593

Downstream Synthesis Route 1

• 4857-42-5

• 14716-89-3

Reference: [1] Patent: WO2014/66795, 2014, A1, . Location in patent: Paragraph 0175

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