CAS No.: 55453-87-7 — Isoxepac (6,11-二氢-11-氧二苯并[b,e]氧杂卓-2-乙酸)

1. Primary Information

English name:	Isoxepac
CAS No.:	55453-87-7
Molecular formula:	C₁₆H₁₂O₄
Molecular weight:	268.26 g/mol
SMILES:	C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O
Structural class:
Other identifiers:	HP 549 isoxepac

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	98%(HPLC)	240	RT&2-8℃	in stock	-
Kehua Intelligence	1g	≥97%(HPLC)	24	RT&2-8℃	in stock	-
Kehua Intelligence	5g	≥97%(HPLC)	48	RT&2-8℃	in stock	-
Kehua Intelligence	25g	≥97%(HPLC)	144	RT&2-8℃	in stock	-
Kehua Intelligence	100g	≥97%(HPLC)	520	RT&2-8℃	in stock	-
Kehua Intelligence	500g	≥97%(HPLC)	1920	RT&2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 32 34 0 0 0 0 0 0 0999 V2000 -1.1357 2.0680 0.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 -1.8331 -1.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 -1.3412 0.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0511 -0.9617 1.5925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 0.1353 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 0.5629 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2755 -0.6817 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 1.4308 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 1.7941 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -0.8331 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6192 0.4451 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4988 -0.3385 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1768 2.2010 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4585 1.7140 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2179 0.6418 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9566 -1.8366 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9873 -0.0866 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8904 -0.5067 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2602 -1.7457 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5853 -0.8283 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 1.7111 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 2.6595 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -1.3402 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 3.1997 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3186 2.3341 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7264 1.6009 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 -2.8136 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 0.7363 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 -0.7706 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9057 -0.4339 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7834 -2.6411 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1965 -1.8206 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 2 0 0 0 0 3 20 1 0 0 0 0 3 32 1 0 0 0 0 4 20 2 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 15 2 0 0 0 0 7 10 1 0 0 0 0 7 16 2 0 0 0 0 8 13 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid

4.2 InChI

InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)

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)