CAS No.: 130018-77-8 — Levocetirizine (左西替利嗪)

1. Primary Information

English name:	Levocetirizine
CAS No.:	130018-77-8
Molecular formula:	C₂₁H₂₅ClN₂O₃
Molecular weight:	388.9 g/mol
SMILES:	C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
Structural class:
Other identifiers:	(2-(4-((R)-(4-chlorophenyl)phenylmethyl)piperazin-1-yl)ethoxy)acetic acid dihydrochloride (2-(4-((R)-p-chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)acetic acid acetic acid, (2-(4-((R)-(4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)- acetic acid, (2-(4-((R)-(4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-, dihydrochloride cetirizine (R)-form dihydrochloride

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	25mg	-	4960	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 -4.1937 -5.1421 0.7067 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6532 0.3226 0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8025 -1.3814 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2300 0.6184 0.9293 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 0.5533 -0.1388 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0699 0.9566 -0.4771 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 -0.5544 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2373 1.8280 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -0.3188 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 2.0641 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1257 0.3284 -0.6441 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4220 1.1816 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -1.0586 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0941 1.4211 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 0.0545 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 -2.0946 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 -1.2391 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1580 1.7299 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 2.0704 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9033 -3.3658 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8165 -2.5104 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0461 2.7314 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 3.0719 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6002 -3.5738 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8512 3.4024 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5669 -0.7089 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9301 -0.3866 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 -0.6897 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -1.4970 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 1.8350 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8265 2.6982 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 -0.3520 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 -1.1709 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5589 2.9998 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 2.1939 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 0.3857 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 2.1261 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4357 1.2772 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0481 -0.9084 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -0.0242 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -1.9455 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5058 -0.4488 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3189 1.2119 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0653 1.8198 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7301 -4.1844 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3534 -2.6593 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8898 2.9882 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 3.5900 2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5436 4.1809 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6377 -0.7861 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2342 -1.6572 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7017 -1.1966 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 52 1 0 0 0 0 4 27 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 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 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid

4.2 InChI

InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1

4.3 InChIKey

ZKLPARSLTMPFCP-OAQYLSRUSA-N

4.4 Canonical SMILES

C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl

4.5 Isomeric SMILES

C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl

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)