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Molecule
Febuxostat
CAS: 144060-53-7 · C16H16N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 144060-53-7
- Molecular Formula
- C16H16N2O3S
- Molecular Mass
- 316.38 g/mol
Identifiers
CAS Registry Number
144060-53-7
SMILES
Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChI Key
BQSJTQLCZDPROO-UHFFFAOYSA-N
InChI
InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
Names and Synonyms
- Febuxostat Common Name
- 5-Thiazolecarboxylic acid, 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl- Synonym
- 2-(3-Cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid Synonym
- 2-[3-Cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid Synonym
- Adenuric Synonym
- 2-[3-Cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic acid Synonym
- TEI 6720 Synonym
- TMX 67 Synonym
- 2-(3-Cyano-4-isobutyloxyphenyl)-4-methyl-5-thiazolecarboxylic acid Synonym
- Febuxostat Synonym
- FBX Synonym
- Uloric Synonym
- Feburic Synonym
- Febugood Synonym
- Febutaz Synonym
- Zurig Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.38 g/mol | CAS Common Chemistry |
| 316.382 g/mol | RDKit | |
| 318.268 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=C(C=CC1OCC(C)C)C2=NC(=C(S2)C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=BQSJTQLCZDPROO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Febuxostat | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.21 Ų | RDKit |
| LogP | 3.723200000000002 | RDKit |
| 3.7232 | RDKit | |
| Molar Refractivity | 84.29430000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| Exact Mass | 316.08816337199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 316.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16N2O3S.
