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Phentolamine Methanesulfonate
CAS: 65-28-1 | C18H23N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65-28-1
Molecular Formula:
C18H23N3O4S
Molecular Mass:
377.47 g/mol
Names and Synonyms:
Phentolamine Methanesulfonate
Phenol, 3-[[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino]-, methanesulfonate (1:1)
Phenol, m-[N-(2-imidazolin-2-ylmethyl)-p-toluidino]-, monomethanesulfonate (salt)
Phenol, 3-[[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino]-, monomethanesulfonate (salt)
m-[N-(2-Imidazolin-2-ylmethyl)-p-toluidino]phenol methanesulfonate
Phentolamine mesylate
Phentolamine methanesulfonate
Regitine methanesulfonate
Regitin methanesulphonate
Phentolamine methanesulphonate
Regitine mesylate
Vasomax
Rogitine
Identifiers:
SMILES:
CS(=O)(=O)O.Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChI:
InChI=1S/C17H19N3O.CH4O3S/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;1-5(2,3)4/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H3,(H,2,3,4)
Key Properties
Melting Point
177-181 °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 | 377.47 g/mol | CAS Common Chemistry |
| 377.466 g/mol | RDKit | |
| 377.140927216 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C.OC1=CC=CC(=C1)N(C2=CC=C(C=C2)C)CC3=NCCN3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N3O.CH4O3S/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;1-5(2,3)4/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H3,(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=OGIYDFVHFQEFKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177-181 °C | CAS Common Chemistry |
| Name | Phentolamine methanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 102.23 Ų | RDKit |
| LogP | 2.3444199999999995 | RDKit |
| Molar Refractivity | 104.06910000000003 | RDKit |
