Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate
- Iupac Name：ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
- CAS No.: 160844-75-7
- Molecular Weight：344.429
- Modify Date.: 2022-11-06 04:58
- Introduction: White crystalline powder
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1. Names and Identifiers
- 1.1 Name
- Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate
- 1.2 Synonyms
2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate 2-(3-Cyano-4-isobutoxy-phenyl)-4-methyl-thiazole-5-carboxylic acid ethyl ester 5-Thiazolecarboxylic acid, 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester 5-Thiazolecarboxylicacid, 2-[3-cyano-4-(2-Methylpropoxy)phenyl]-4-Methyl-, ethyl ester ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazol Febuxostat Ethyl Ester Febuxostat Ethyl Ester Impurity Febuxostat Impurity 13 Febuxostat Impurity 15/Febuxostat Ethyl Ester/Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate Febuxostat-7
- 1.3 CAS No.
- 160844-75-7
- 1.4 CID
- 9884549
- 1.5 EINECS(EC#)
- 927-913-5
- 1.6 Molecular Formula
- C18H20N2O3S (isomer)
- 1.7 Inchi
- InChI=1S/C18H20N2O3S/c1-5-22-18(21)16-12(4)20-17(24-16)13-6-7-15(14(8-13)9-19)23-10-11(2)3/h6-8,11H,5,10H2,1-4H3
- 1.8 InChkey
- OGAZOYHQFBSRMC-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)OCC(C)C)C#N)C
- 1.10 Isomers Smiles
- CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)OCC(C)C)C#N)C
2. Properties
- 2.1 Density
- 1.22
- 2.1 Melting point
- 176 °C
- 2.1 Boiling point
- 497.149°C at 760 mmHg
- 2.1 Refractive index
- 1.57
- 2.1 Flash Point
- 254.467°C
- 2.1 Precise Quality
- 344.11900
- 2.1 PSA
- 100.45000
- 2.1 logP
- 4.20168
- 2.1 Appearance
- White to Almost white powder to crystal
- 2.2 Chemical Properties
- White crystalline powder Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylateSupplier
- 2.3 Color/Form
- Powder
- 2.4 pKa
- 1.02±0.10(Predicted)
- 2.5 StorageTemp
- Sealed in dry,Room Temperature
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | none |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
4. Synthesis Route
160844-75-7Total: 27 Synthesis Route
6. Other Information
- 6.0 Uses
- Ethyl 2-(3-Cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate is an impurity of Febuxostat (F229000), a xanthine oxidase/xanthine dehydrogenase inhibitor. Used for treatment of hyperuricemia and chronic gout. 40-120 mg/day febuxostat was proven effective in lowering serum urate levels when administered to manage hyperuricemia in patients with gout.
- 6.1 Chemical Properties
- White crystalline powder
7. Computational chemical data
- Molecular Weight: 344.429g/mol
- Molecular Formula: C18H20N2O3S
- Compound Is Canonicalized: True
- XLogP3-AA: 4.6
- Exact Mass: 344.11946368
- Monoisotopic Mass: 344.11946368
- Complexity: 476
- Rotatable Bond Count: 7
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Topological Polar Surface Area: 100
- Heavy Atom Count: 24
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQAAAAADQyh3gIyj5IIFAi8ByTyTACi+KBlKDgImDU2TNgMprrksRuGOajmwBHoqU+Q0GIOIAACAAAIAABAAAQAABAAAAAAAAAAAA==
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9. Realated Product Infomation
skype
1YR
