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Tranylcypromine Sulfate
CAS: 13492-01-8 | C9H13NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13492-01-8
Molecular Formula:
C9H13NO4S
Molecular Mass:
231.27 g/mol
Names and Synonyms:
Tranylcypromine Sulfate
Cyclopropanamine, 2-phenyl-, (1R,2S)-rel-, sulfate (2:1)
Parnate
Tranylcypromine sulfate
dl-Tranylcypromine sulfate
Tylciprine
trans-2-Phenylcyclopropanamine sulfate (2:1)
Cyclopropanamine, 2-phenyl-, trans-, sulfate (2:1)
Parnetil
trans-2-Phenylcyclopropylamine hemisulfate
Cyclopropylamine, 2-phenyl-, sulfate (2:1), trans-(±)-
Cyclopropanamine, 2-phenyl-, trans-(±)-, sulfate (2:1)
Identifiers:
SMILES:
N[C@@H]1C[C@H]1c1ccccc1.O=S(=O)(O)O
InChI:
InChI=1/C9H11N.H2O4S/c10-9-6-8(9)7-4-2-1-3-5-7;1-5(2,3)4/h1-5,8-9H,6,10H2;(H2,1,2,3,4)/t8-,9+;/s2
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 | 231.27 g/mol | CAS Common Chemistry |
| 231.273 g/mol | RDKit | |
| 231.056528896 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.NC1CC1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1/C9H11N.H2O4S/c10-9-6-8(9)7-4-2-1-3-5-7;1-5(2,3)4/h1-5,8-9H,6,10H2;(H2,1,2,3,4)/t8-,9+;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=BTHVHSMCHJCPFU-LZPPVNAUNA-N | CAS Common Chemistry |
| Name | Tranylcypromine sulfate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 100.62 Ų | RDKit |
| LogP | 0.8484 | RDKit |
| Molar Refractivity | 55.95280000000002 | RDKit |
