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Rasagiline
CAS: 136236-51-6 | C12H13N
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
136236-51-6
Molecular Formula:
C12H13N
Molecular Mass:
171.24 g/mol
Names and Synonyms:
Rasagiline
1H-Inden-1-amine, 2,3-dihydro-N-2-propyn-1-yl-, (1R)-
1H-Inden-1-amine, 2,3-dihydro-N-2-propynyl-, (R)-
1H-Inden-1-amine, 2,3-dihydro-N-2-propynyl-, (1R)-
(1R)-2,3-Dihydro-N-2-propyn-1-yl-1H-inden-1-amine
Rasagiline
(R)-N-2-Propynyl-1-indanamine
(R)-(+)-Rasagiline
Azilect
R-(+)-N-Propargyl-1-aminoindan
(1R)-N-Prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
(R)-N-(2-Propynyl)-2,3-dihydroinden-1-amine
(1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine
(R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine
Identifiers:
SMILES:
C#CCN[C@@H]1CCc2ccccc21
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
Key Properties
Melting Point
148 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.24 g/mol | CAS Common Chemistry |
| 171.243 g/mol | RDKit | |
| 171.104799416 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 | RDKit |
