CAS No.: 63610-08-2 — Indobufen (吲哚布芬)

1. Primary Information

English name:	Indobufen
CAS No.:	63610-08-2
Molecular formula:	C₁₈H₁₇NO₃
Molecular weight:	295.3 g/mol
SMILES:	CCC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O
Structural class:
Other identifiers:	2-(4-(1-oxo-2-isoindolinyl)phenyl)butyric acid Ibustrin indobufen indobufen, (+-)-isomer K 3920

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	240	2-8℃	in stock	-
Kehua Intelligence	250mg	98%	152	2-8℃	in stock	-
Kehua Intelligence	1g	98%	360	2-8℃	in stock	-
Kehua Intelligence	5g	98%	1120	2-8℃	in stock	-
Kehua Intelligence	25g	98%	3040	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 39 41 0 1 0 0 0 0 0999 V2000 1.8305 -1.9502 -0.8433 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2070 -0.5939 0.9802 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2133 -1.4718 1.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4544 0.2067 0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 1.2906 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 0.7455 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2183 0.4073 0.0372 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0655 0.2556 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -0.5306 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7279 0.3545 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2089 -0.8879 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8780 0.2648 -1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6004 1.3903 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 -0.8293 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9945 1.4394 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0674 -0.7801 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 1.3287 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 -1.2723 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8488 -0.6501 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4586 1.3723 -2.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0662 0.6004 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9870 -0.6899 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1179 1.4733 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1529 2.1868 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5383 1.3710 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6373 -0.7089 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9705 0.2993 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 2.2554 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 -1.7482 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 2.3311 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 -1.6350 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9734 2.3235 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6847 -2.2664 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6869 2.3584 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 1.3290 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9979 1.2724 -3.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0406 1.0355 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9006 -1.2373 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5899 -1.2787 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 19 1 0 0 0 0 2 39 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 17 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 20 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 22 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid

4.2 InChI

InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)

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)