CAS No.: 104746-04-5 — Eslicarbazepine ((S)-10-羟基二氢-5H-二苯并[B,F]氮杂卓-5-甲酰胺)

1. Primary Information

English name:	Eslicarbazepine
CAS No.:	104746-04-5
Molecular formula:	C₁₅H₁₄N₂O₂
Molecular weight:	254.28 g/mol
SMILES:	C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O
Structural class:
Other identifiers:	(10S)-10-hydroxy-10,11-dihydro-5H-dibenzo(b,f)azepin-5-carboxamide eslicarbazepine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	98%	896	RT	in stock	-
Kehua Intelligence	1g	98%	1728	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 33 35 0 1 0 0 0 0 0999 V2000 0.5539 0.6539 -2.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 -2.9016 -0.8579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 -0.9159 -0.1383 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 -2.8293 -0.8324 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7764 1.5676 -1.4229 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5381 2.1049 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5861 0.9282 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 1.1641 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 -0.2643 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 -0.2037 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 1.5279 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7042 1.7550 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 -0.8421 1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 -0.9153 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 -2.2590 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 0.9483 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7083 1.0291 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1331 -0.2367 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5044 -0.3111 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 2.4049 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1031 2.5281 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 2.9307 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 2.4549 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 2.8070 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6309 -1.7607 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1667 -1.9561 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4731 1.4231 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 1.1121 -3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6408 1.5112 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7279 -0.6886 2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -0.8886 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 -3.7836 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 -2.3249 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 28 1 0 0 0 0 2 15 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 0 0 0 0 14 19 1 0 0 0 0 14 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 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

(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide

4.2 InChI

InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/t14-/m0/s1

4.3 InChIKey

BMPDWHIDQYTSHX-AWEZNQCLSA-N

4.4 Canonical SMILES

C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O

4.5 Isomeric SMILES

C1[C@@H](C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)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)