Basic information
- CAS
163837-43-2- Standard SMILES
NC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1- InChIKey
LVJDQBJDVOYDLA-UHFFFAOYSA-N- Molecular formula
- C21H26ClN3O2
- Average molar mass
- 387.9 g/mol
- Monoisotopic mass
- 387.17135475
Names & identifiers
- Preferred name
- Cetirizine amide
- IUPAC
- 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide
- English name
- Cetirizine Amide
- Molecular formula
- C21H26ClN3O2
- Molecular weight
- 387.91
Names & synonyms
Cetirizine Amide83881-37-2UCB-L 172WC71952W5XAcetamide, 2-(2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-RefChem:1081379UNII-WC71952W5X2-(2-(4-((4-Chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)acetamide2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide163837-43-22-(2-{4-[(4-CHLOROPHENYL)(PHENYL)METHYL]PIPERAZIN-1-YL}ETHOXY)ACETAMIDE2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetamide
Show more names
CETIRIZINE AMIDE IMPCetirizine Impurity 29Cetirizine USP ImpurityCetirizine USP Impurity CLevocetirizine Impurity 9Cetirizine USP RC C(base)CETIRIZINE AMIDE IMPURITYCetirizine Impurity 8 HCl
(+)-2-[2-(4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]acetamide(+)-2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]acetamide(-)-2-[2-(4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]acetamide(-)-2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]acetamide2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)-piperazin-1-yl)ethoxy)acetamideCetirizine Impurity 13SCHEMBL1376101CHEMBL2365708
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 58.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 443
Physicochemical properties
- Melting point
- 107 · 107-109°C
- Boiling point
- 539.3 · 539.3±50.0 °C(Predicted)
- Density
- 1.21 · 1.210±0.06 g/cm3(Predicted)
- storage temp.
- Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 15.56 · 15.56±0.40(Predicted)
- color
- White to Pale Brown
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C21H26ClN3O2/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)25-12-10-24(11-13-25)14-15-27-16-20(23)26/h1-9,21H,10-16H2,(H2,23,26)
- InChIKey
- LVJDQBJDVOYDLA-UHFFFAOYSA-N
- SMILES
- Clc1ccc(cc1)C(N3CCN(CC3)CCOCC(=O)N)c2ccccc2
- FDA UNII
- 71952 W5X · WC71952W5X
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 2933599550
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesCetirizine impurity.
Suppliers29 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
廊坊市恒福源医药科技有限公司0316-2883537 19333636468 · [email protected]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
上海澜克医药科技有限公司021-52216295 lankepharma
廊坊市泽康医药科技有限公司0316-2883536 19333636468 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
Moxin Chemicals
Related reactions
11 records
Compound notes
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