CAS No.: 125602-71-3 — Bepotastine (BEPOTASTINE)

1. Primary Information

English name:	Bepotastine
CAS No.:	125602-71-3
Molecular formula:	C₂₁H₂₅ClN₂O₃
Molecular weight:	388.9 g/mol
SMILES:	C1CN(CCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O
Structural class:
Other identifiers:	(S)-4-(4-((4-chlorophenyl)(2-pyridil)methoxy)piperidino)butylic acid monobenzenesulfonate bepotastine betotastine betotastine besilate TAU 284

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	500mg	98%	8160	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 52 54 0 1 0 0 0 0 0999 V2000 4.8740 4.9126 0.2710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 -0.2673 0.7166 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9689 2.4805 0.7233 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0209 1.5424 -1.3446 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2980 -1.1995 0.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9057 -1.9561 0.9662 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3889 -0.9433 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 0.0705 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 -1.6451 1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 -0.5702 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -2.2334 0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5912 -1.7664 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5010 -0.6750 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 -0.2040 -0.2728 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7698 0.4395 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5621 1.0879 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 -1.4333 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 1.6576 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 1.6678 1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6500 1.5191 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 -1.9131 -1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 2.8467 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4099 2.8569 1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 -3.0415 -1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9866 3.4463 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 -3.0518 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2492 -3.6278 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 -1.7172 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 0.9098 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8486 0.5106 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 -2.4350 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2602 -0.9373 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2441 0.2499 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 -1.2994 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2605 -3.0507 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 -2.6674 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4746 -2.5642 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 -2.2097 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1487 -0.2834 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4628 -1.1485 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2987 -0.1548 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2707 0.0280 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8378 0.9215 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0218 1.2023 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 1.2211 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -1.4504 -2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 3.2948 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5146 3.3115 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3841 -3.4636 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -3.4709 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8782 -4.5078 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5311 3.1806 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 20 1 0 0 0 0 3 52 1 0 0 0 0 4 20 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 17 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 15 20 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 23 2 0 0 0 0 19 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid

4.2 InChI

InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1

4.3 InChIKey

YWGDOWXRIALTES-NRFANRHFSA-N

4.4 Canonical SMILES

C1CN(CCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O

4.5 Isomeric SMILES

C1CN(CCC1O[C@@H](C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)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)