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Molecule
Mirtazapine
CAS: 85650-52-8 · C17H19N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 85650-52-8
- Molecular Formula
- C17H19N3
- Molecular Mass
- 265.36 g/mol
Identifiers
CAS Registry Number
85650-52-8
SMILES
CN1CCN2c3ncccc3Cc3ccccc3C2C1
InChI Key
RONZAEMNMFQXRA-UHFFFAOYSA-N
InChI
InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3
Names and Synonyms
- Mirtazapine Common Name
- Pyrazino[2,1-a]pyrido[2,3-c][2]benzazepine, 1,2,3,4,10,14b-hexahydro-2-methyl- Synonym
- Pyrazino[2,1-a]pyrido[2,3-c][2]benzazepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, (±)- Synonym
- 1,2,3,4,10,14b-Hexahydro-2-methylpyrazino[2,1-a]pyrido[2,3-c][2]benzazepine Synonym
- 6-Azamianserin Synonym
- Org 3770 Synonym
- Mepirzepine Synonym
- Mirtazapine Synonym
- Remergil Synonym
- Remergon Synonym
- Remeron Synonym
- Rexer Synonym
- Zispin Synonym
- Mepirzapin Synonym
- Promyrtil Synonym
- Mirtazipine Synonym
- Mirtazepine Synonym
- Avanza Synonym
- Mirtabene Synonym
- Norset Synonym
- Mirtaz 15 Synonym
- Remeron SolTab Synonym
- Reflex Synonym
- Zestat Synonym
- Mirataz Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.36 g/mol | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=C2C1N3CCN(C)CC3C=4C=CC=CC4C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RONZAEMNMFQXRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-116 °C | CAS Common Chemistry |
| Name | Mirtazapine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 19.37 Ų | RDKit |
| 18.38 Ų | chempirical lib | |
| LogP | 2.4789000000000003 | RDKit |
| 2.4789 | RDKit | |
| Molar Refractivity | 81.06900000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 265.157897608 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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20
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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.
External Resources
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MW = 265.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H19N3.
