CAS No.: 130929-57-6 — Entacapone (Entacapone)

1. Primary Information

English name:	Entacapone
CAS No.:	130929-57-6
Molecular formula:	C₁₄H₁₅N₃O₅
Molecular weight:	305.29 g/mol
SMILES:	CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N
Structural class:
Other identifiers:	2-cyano-N,N-diethyl-3-(3,4-dihydroxy-5-nitrophenyl)propenamide Comtan Comtess entacapone OR 611

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	99%	166	2-8℃	in stock	-
Kehua Intelligence	10mg	99%	288	2-8℃	in stock	-
Kehua Intelligence	25mg	99%	544	2-8℃	in stock	-
Kehua Intelligence	50mg	99%	896	2-8℃	in stock	-
Kehua Intelligence	100mg	99%	1344	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 37 37 0 0 0 0 0 0 0999 V2000 3.5447 -1.8498 0.5892 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5683 -2.8600 0.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8659 -0.4871 -0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7495 2.9856 -0.2512 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.6739 1.9434 -0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7802 0.4415 0.2299 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 1.9379 -0.2175 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0221 -1.0688 -2.6033 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1918 0.4450 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.7392 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 -0.7591 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 0.2001 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6673 2.4857 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -0.5150 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6297 -0.7074 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.5300 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 0.6879 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4943 -1.7047 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 0.7014 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 -1.6911 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5193 -0.4881 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 -0.9068 -1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3749 -0.3445 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4454 1.3971 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 1.6024 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 2.3316 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8425 -0.7624 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 0.9789 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1272 0.1924 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8695 1.9277 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 2.6810 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 3.4492 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 -0.4035 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 1.6010 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 -2.6458 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5027 -2.6736 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1459 -1.3637 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 1 0 0 0 0 2 36 1 0 0 0 0 3 21 1 0 0 0 0 3 37 1 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 19 1 0 0 0 0 8 22 3 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M CHG 2 4 -1 7 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide

4.2 InChI

InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+

4.3 InChIKey

JRURYQJSLYLRLN-BJMVGYQFSA-N

4.4 Canonical SMILES

CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N

4.5 Isomeric SMILES

CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N

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)