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Molecule
Rasagiline
CAS: 136236-51-6 · C12H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 136236-51-6
- Molecular Formula
- C12H13N
- Molecular Mass
- 171.24 g/mol
Identifiers
CAS Registry Number
136236-51-6
SMILES
C#CCN[C@@H]1CCc2ccccc21
InChI Key
RUOKEQAAGRXIBM-GFCCVEGCSA-N
InChI
InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1
Names and Synonyms
- Rasagiline Common Name
- 1H-Inden-1-amine, 2,3-dihydro-N-2-propyn-1-yl-, (1R)- Synonym
- 1H-Inden-1-amine, 2,3-dihydro-N-2-propynyl-, (R)- Synonym
- 1H-Inden-1-amine, 2,3-dihydro-N-2-propynyl-, (1R)- Synonym
- (1R)-2,3-Dihydro-N-2-propyn-1-yl-1H-inden-1-amine Synonym
- Rasagiline Synonym
- (R)-N-2-Propynyl-1-indanamine Synonym
- (R)-(+)-Rasagiline Synonym
- Azilect Synonym
- R-(+)-N-Propargyl-1-aminoindan Synonym
- (1R)-N-Prop-2-ynyl-2,3-dihydro-1H-inden-1-amine Synonym
- (R)-N-(2-Propynyl)-2,3-dihydroinden-1-amine Synonym
- (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine Synonym
- (R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.24 g/mol | CAS Common Chemistry |
| 171.243 g/mol | RDKit | |
| Canonical SMILES | C#CCNC1C=2C=CC=CC2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RUOKEQAAGRXIBM-GFCCVEGCSA-N | CAS Common Chemistry |
| Melting Point | 148 °C | CAS Common Chemistry |
| Name | Rasagiline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.8967 | RDKit |
| Molar Refractivity | 54.33970000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 171.104799416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 171.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13N.
