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Molecule
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
Identifiers
CAS Registry Number
13492-01-8
SMILES
N[C@@H]1C[C@H]1c1ccccc1.O=S(=O)(O)O
InChI Key
BTHVHSMCHJCPFU-LZPPVNAUNA-N
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
Names and Synonyms
- Tranylcypromine Sulfate Synonym
- Cyclopropanamine, 2-phenyl-, (1R,2S)-rel-, sulfate (2:1) Synonym
- Parnate Synonym
- Tranylcypromine sulfate Synonym
- dl-Tranylcypromine sulfate Synonym
- Tylciprine Synonym
- trans-2-Phenylcyclopropanamine sulfate (2:1) Synonym
- Cyclopropanamine, 2-phenyl-, trans-, sulfate (2:1) Synonym
- Parnetil Synonym
- trans-2-Phenylcyclopropylamine hemisulfate Synonym
- Cyclopropylamine, 2-phenyl-, sulfate (2:1), trans-(±)- Synonym
- Cyclopropanamine, 2-phenyl-, trans-(±)-, sulfate (2:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.27 g/mol | CAS Common Chemistry |
| 231.273 g/mol | RDKit | |
| 231.266 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 231.056528896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
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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 = 231.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13NO4S.
