CAS No.: 144060-53-7 — Febuxostat (非布索坦)

1. Primary Information

English name:	Febuxostat
CAS No.:	144060-53-7
Molecular formula:	C₁₆H₁₆N₂O₃S
Molecular weight:	316.4 g/mol
SMILES:	CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O
Structural class:
Other identifiers:	2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylic acid 6720, TEI febuxostat TEI 6720 TEI-6720

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	240	RT	in stock	-
Kehua Intelligence	1g	98%	72	RT	in stock	-
Kehua Intelligence	5g	98%	256	RT	in stock	-
Kehua Intelligence	25g	98%	880	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 38 39 0 0 0 0 0 0 0999 V2000 -2.7288 0.9775 -0.3464 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 -0.2719 0.5275 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2772 2.0829 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5855 0.2868 -0.4454 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 -1.4953 0.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7635 3.1906 0.6741 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7746 -0.1375 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 -0.8308 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 -0.3218 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5229 -0.6636 -1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3251 -0.2903 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 -0.3865 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5899 0.8910 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 -1.5193 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 0.8428 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 -1.5674 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8879 -0.4368 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 -1.1748 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2067 0.1186 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9640 -2.2271 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 2.1610 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4389 0.7720 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6053 0.9394 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 -0.7075 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5525 -1.9042 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5909 0.1755 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8055 -1.3824 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1253 0.1094 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4835 -0.1510 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 -0.4975 -2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7206 -1.7375 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2462 -2.4481 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 1.7879 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1907 -2.5374 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5304 -2.4310 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4924 -3.1632 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6641 -1.9241 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1381 2.5108 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 22 1 0 0 0 0 3 38 1 0 0 0 0 4 22 2 0 0 0 0 5 17 2 0 0 0 0 5 18 1 0 0 0 0 6 21 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

4.2 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)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)