Back to Search
Acrivastine
CAS: 87848-99-5 | C22H24N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87848-99-5
Molecular Formula:
C22H24N2O2
Molecular Mass:
348.45 g/mol
Names and Synonyms:
Acrivastine
2-Propenoic acid, 3-[6-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propen-1-yl]-2-pyridinyl]-, (2E)-
2-Propenoic acid, 3-[6-[1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-2-pyridinyl]-, (E,E)-
2-Propenoic acid, 3-[6-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-2-pyridinyl]-, (2E)-
(2E)-3-[6-[(1E)-1-(4-Methylphenyl)-3-(1-pyrrolidinyl)-1-propen-1-yl]-2-pyridinyl]-2-propenoic acid
BW 825C
Acrivastine
BW A825C
BW 0270C
Semprex
Identifiers:
SMILES:
Cc1ccc(/C(=CCN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
InChI:
InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+
Key Properties
Melting Point
222 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.45 g/mol | CAS Common Chemistry |
| 348.446 g/mol | RDKit | |
| 348.183778008 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC=1N=C(C=CC1)C(=CCN2CCCC2)C3=CC=C(C=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+ | CAS Common Chemistry |
| InChI Key | InChIKey=PWACSDKDOHSSQD-IUTFFREVSA-N | CAS Common Chemistry |
| Melting Point | 222 °C (decomp) | CAS Common Chemistry |
| Name | Acrivastine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.43000000000001 Ų | RDKit |
| LogP | 4.015320000000003 | RDKit |
| Molar Refractivity | 104.83880000000005 | RDKit |
