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Molecule
Mianserin Hydrochloride
CAS: 21535-47-7 · C18H21ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21535-47-7
- Molecular Formula
- C18H21ClN2
- Molecular Mass
- 300.83 g/mol
Identifiers
CAS Registry Number
21535-47-7
SMILES
CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl
InChI Key
YNPFMWCWRVTGKJ-UHFFFAOYSA-N
InChI
InChI=1S/C18H20N2.ClH/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19;/h2-9,18H,10-13H2,1H3;1H
Names and Synonyms
- Mianserin Hydrochloride Synonym
- Dibenzo[c,f]pyrazino[1,2-a]azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, hydrochloride (1:1) Synonym
- Dibenzo[c,f]pyrazino[1,2-a]azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, monohydrochloride Synonym
- Mianserin hydrochloride Synonym
- Tolvon Synonym
- GB 94 Synonym
- Mianserine hydrochloride Synonym
- Org GB 94 Synonym
- Toluon Synonym
- Bolvidon Synonym
- Athymil Synonym
- Tetramide Synonym
- Tolvin Synonym
- Lantanon Synonym
- Norval Synonym
- NSC 292267 Synonym
- 2-Methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.83 g/mol | CAS Common Chemistry |
| 300.833 g/mol | RDKit | |
| Canonical SMILES | Cl.C=1C=CC2=C(C1)N3CCN(C)CC3C=4C=CC=CC4C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H20N2.ClH/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19;/h2-9,18H,10-13H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=YNPFMWCWRVTGKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 282-284 °C | CAS Common Chemistry |
| Name | Mianserin hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| 6.02 Ų | chempirical lib | |
| LogP | 3.505700000000003 | RDKit |
| 3.5057 | RDKit | |
| Molar Refractivity | 90.52200000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 300.139326352 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 |
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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 = 300.83 g/mol. Edit any field — others recompute live.
