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Formistin
CAS: 83881-52-1 | C21H27Cl3N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83881-52-1
- Molecular Formula
- C21H27Cl3N2O3
- Molecular Mass
- 461.82 g/mol
Identifiers
CAS Registry Number
83881-52-1
SMILES
Cl.Cl.O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChI Key
PGLIUCLTXOYQMV-UHFFFAOYSA-N
InChI
InChI=1S/C21H25ClN2O3.2ClH/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);2*1H
Names and Synonyms
- Formistin Synonym
- Cetirizine Hydrochloride Synonym
- Cetrizet Synonym
- Cistamine Synonym
- Histazine Synonym
- Nosemin Synonym
- Alerid Synonym
- Cesta Synonym
- Ryzen Synonym
- Sancotec Synonym
- Selitex Synonym
- Triz Synonym
- Virlix Synonym
- Zeran Synonym
- Zirtin Synonym
- Zyrtec Synonym
- Zyrzine Synonym
- Alerlisin Synonym
- Zirtek Synonym
- Zyrlex Synonym
- Reactine Synonym
- Riztec Synonym
- P 071 Synonym
- Zirtec Synonym
- Cetrak Synonym
- Cetiriz Synonym
- Tomazine Synonym
- Epirizine Synonym
- Histazine-1 Synonym
- 2-(2-[4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-yl]ethoxy)acetic acid dihydrochloride Synonym
- Acetic acid, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, hydrochloride (1:2) Synonym
- Acetic acid, [2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, dihydrochloride Synonym
- Cetirizine hydrochloride Synonym
- UCB-P 071 Synonym
- Cetirizine dihydrochloride Synonym
- Alercet Synonym
- Cetrine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 461.82 g/mol | CAS Common Chemistry |
| 461.8170000000001 g/mol | RDKit | |
| 461.817 g/mol | RDKit | |
| 461.808 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)COCCN1CCN(CC1)C(C=2C=CC=CC2)C3=CC=C(Cl)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H25ClN2O3.2ClH/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);2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=PGLIUCLTXOYQMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225 °C | CAS Common Chemistry |
| Name | Cetirizine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.010000000000005 Ų | RDKit |
| 53.01 Ų | RDKit | |
| 52.55 Ų | chempirical lib | |
| LogP | 3.991800000000003 | RDKit |
| 3.9918 | RDKit | |
| Molar Refractivity | 120.70080000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 460.10872576400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C21H27Cl3N2O3.
