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Molecule
Acrivastine
CAS: 87848-99-5 · C22H24N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87848-99-5
- Molecular Formula
- C22H24N2O2
- Molecular Mass
- 348.45 g/mol
Identifiers
CAS Registry Number
87848-99-5
SMILES
Cc1ccc(/C(=CCN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
InChI Key
PWACSDKDOHSSQD-IUTFFREVSA-N
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+
Names and Synonyms
- Acrivastine Common Name
- 2-Propenoic acid, 3-[6-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propen-1-yl]-2-pyridinyl]-, (2E)- Synonym
- 2-Propenoic acid, 3-[6-[1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-2-pyridinyl]-, (E,E)- Synonym
- 2-Propenoic acid, 3-[6-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-2-pyridinyl]-, (2E)- Synonym
- (2E)-3-[6-[(1E)-1-(4-Methylphenyl)-3-(1-pyrrolidinyl)-1-propen-1-yl]-2-pyridinyl]-2-propenoic acid Synonym
- BW 825C Synonym
- Acrivastine Synonym
- BW A825C Synonym
- BW 0270C Synonym
- Semprex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.45 g/mol | CAS Common Chemistry |
| 348.446 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 |
| 53.43 Ų | RDKit | |
| 52.67 Ų | chempirical lib | |
| LogP | 4.015320000000003 | RDKit |
| 4.0153 | RDKit | |
| 3.69 | chempirical lib | |
| Molar Refractivity | 104.83880000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 348.183778008 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.
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MW = 348.45 g/mol. Edit any field — others recompute live.
