CAS No.: 244240-24-2 — (Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide (LFM-A13)

1. Primary Information

English name:	(Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide
CAS No.:	244240-24-2
Molecular formula:	C₁₁H₈BR₂N₂O₂
Molecular weight:	360.00 g/mol
SMILES:	CC(=C(C#N)C(=O)NC1=C(C=CC(=C1)Br)Br)O
Structural class:
Other identifiers:	alpha-cyano-beta-hydroxy-beta-methyl-N-(2,5-dibromophenyl)propenamide LFM A13 LFM-A13

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	99%	320	-20℃	in stock	-
Kehua Intelligence	10mg	99%	480	-20℃	in stock	-
Kehua Intelligence	50mg	99%	1920	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 25 25 0 0 0 0 0 0 0999 V2000 -1.3028 -3.1338 0.9057 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.0903 2.6091 -0.6801 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 1.7193 -0.5859 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8608 1.7530 1.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1313 -0.4487 0.0482 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 -1.8424 -1.7322 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 -0.3656 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 -1.4601 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 0.8470 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 0.5633 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 0.9653 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 -1.3419 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 -0.1293 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 0.1020 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 0.7294 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 0.4040 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 -0.9705 -1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 -1.3594 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 1.7341 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0895 -2.1837 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1458 -0.0537 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3696 1.2876 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1122 -0.4093 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9587 0.1141 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9119 1.9049 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 3 10 2 0 0 0 0 4 15 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 17 3 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide

4.2 InChI

InChI=1S/C11H8Br2N2O2/c1-6(16)8(5-14)11(17)15-10-4-7(12)2-3-9(10)13/h2-4,16H,1H3,(H,15,17)/b8-6-

4.3 InChIKey

UVSVTDVJQAJIFG-VURMDHGXSA-N

4.4 Canonical SMILES

CC(=C(C#N)C(=O)NC1=C(C=CC(=C1)Br)Br)O

4.5 Isomeric SMILES

C/C(=C(\C#N)/C(=O)NC1=C(C=CC(=C1)Br)Br)/O

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)