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Molecule
Flunarizine Hydrochloride
CAS: 30484-77-6 · C26H28Cl2F2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30484-77-6
- Molecular Formula
- C26H28Cl2F2N2
- Molecular Mass
- 477.43 g/mol
Identifiers
CAS Registry Number
30484-77-6
SMILES
Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChI Key
RXKMOPXNWTYEHI-RDRKJGRWSA-N
InChI
InChI=1S/C26H26F2N2.2ClH/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21;;/h1-15,26H,16-20H2;2*1H/b7-4+;;
Names and Synonyms
- Flunarizine Hydrochloride Synonym
- Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]-, hydrochloride (1:2) Synonym
- Piperazine, 1-[bis(p-fluorophenyl)methyl]-4-cinnamyl-, dihydrochloride, (E)- Synonym
- Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-(3-phenyl-2-propenyl)-, dihydrochloride, (E)- Synonym
- Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenyl-2-propenyl]-, dihydrochloride Synonym
- Flunarizine hydrochloride Synonym
- Flunarizine dihydrochloride Synonym
- R 14950 Synonym
- Gradient Synonym
- Flugeral Synonym
- Fluxarten Synonym
- Dinaplex Synonym
- Issium Synonym
- Flunagen Synonym
- Mondus Synonym
- Flunarl Synonym
- (E)-1-[Bis(4-fluorophenyl)methyl]-4-cinnamylpiperazine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 477.43 g/mol | CAS Common Chemistry |
| 477.42600000000033 g/mol | RDKit | |
| 477.426 g/mol | RDKit | |
| 477.42 g/mol | chempirical lib | |
| Canonical SMILES | Cl.FC1=CC=C(C=C1)C(C2=CC=C(F)C=C2)N3CCN(CC=CC=4C=CC=CC4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C26H26F2N2.2ClH/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21;;/h1-15,26H,16-20H2;2*1H/b7-4+;; | CAS Common Chemistry |
| InChI Key | InChIKey=RXKMOPXNWTYEHI-RDRKJGRWSA-N | CAS Common Chemistry |
| Melting Point | 251.5 °C | CAS Common Chemistry |
| Name | Flunarizine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| 6.02 Ų | chempirical lib | |
| LogP | 6.228800000000008 | RDKit |
| 6.2288 | RDKit | |
| Molar Refractivity | 132.62799999999993 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 476.159760696 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 477.43 g/mol. Edit any field — others recompute live.
