CAS No.: 138530-94-6 — Dexlansoprazole (R-(+)-Lansoprazole)

1. Primary Information

English name:	Dexlansoprazole
CAS No.:	138530-94-6
Molecular formula:	C₁₆H₁₄F₃N₃O₂S
Molecular weight:	369.4 g/mol
SMILES:	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F
Structural class:
Other identifiers:	2-((R)-((3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole dexilant dexlansoprazole Dexlansoprazole Sesquihydrate Lansoprazole, R Isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	50mg	98%	160	RT	in stock	-
Kehua Intelligence	100mg	98%	304	RT	in stock	-
Kehua Intelligence	500mg	98%	720	RT	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 1.1514 -0.4754 1.0039 S 0 0 2 0 0 0 0 0 0 0 0 0 -4.7954 2.4715 0.5638 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6198 1.6987 1.4763 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4572 1.8379 -0.6985 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3058 0.0647 -0.7213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -1.7512 1.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 -0.2040 1.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 0.4667 -0.5968 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 -2.6357 -0.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 -0.9043 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9521 -1.3183 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 -0.3721 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8299 -0.0433 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0195 0.2316 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5368 0.6451 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2685 -0.8103 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 1.0708 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3664 0.2975 1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5355 -2.1603 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 1.1573 -1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 -3.0243 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 0.8100 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7938 1.2327 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1994 0.1620 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7771 1.5527 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 -1.7397 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -0.0690 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8869 -0.5773 2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9723 1.4512 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1803 1.2207 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 1.7035 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7166 -0.0312 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5495 -2.5403 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0937 1.4883 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6128 -4.0871 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3073 0.8803 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5034 1.6265 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6784 -0.0429 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0030 -0.5714 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 28 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole

4.2 InChI

InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1

4.3 InChIKey

MJIHNNLFOKEZEW-RUZDIDTESA-N

4.4 Canonical SMILES

CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F

4.5 Isomeric SMILES

CC1=C(C=CN=C1C[S@@](=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F

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)