Basic information
- CAS
335017-46-4- Standard SMILES
CC(C)(C)OC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1- InChIKey
CRBIKYGPQWQMAG-UHFFFAOYSA-N- Molecular formula
- C25H33ClN2O3
- Average molar mass
- 445 g/mol
- Monoisotopic mass
- 444.2179706
Names & identifiers
- Preferred name
- tert-Butyl Cetirizine
- IUPAC
- tert-butyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
- English name
- tert-Butyl Cetirizine
- Molecular formula
- C25H33ClN2O3
- Molecular weight
- 444.99
Names & synonyms
tert-Butyl Cetirizine335017-46-4tert-ButylCetirizine-d8tert-Butyl(S)-Cetirizinetert-butyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetateSCHEMBL5695802DTXSID60432727CRBIKYGPQWQMAG-UHFFFAOYSA-Ntert-Butyl (2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetatetert-butyl (RS) 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]acetateCetirizine t-Butyl Ester[2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-acetic Acid 1,1-Dimethylethyl Ester
Show more names
Acetic acid, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, 1,1-dimethylethyl ester
Database identifiers
- CAS
335017-46-4- PubChem CID
- 9911366
- DTXSID
DTXSID60432727
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 42 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 531
Physicochemical properties
- solubility
- Dichloromethane, Ethyl Acetate
- form
- Oil
- color
- Light-Yellow
Chemistry & industry
Applications
UsesCertirizine derivative
Suppliers5 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
宁夏碧翠丝医药科技有限公司15769589321 1548536191 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
2 records
Compound notes
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