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Molecule
Phentolamine Methanesulfonate
CAS: 65-28-1 · C18H23N3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65-28-1
- Molecular Formula
- C18H23N3O4S
- Molecular Mass
- 377.47 g/mol
Identifiers
CAS Registry Number
65-28-1
SMILES
CS(=O)(=O)O.Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChI Key
OGIYDFVHFQEFKQ-UHFFFAOYSA-N
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)
Names and Synonyms
- Phentolamine Methanesulfonate Synonym
- Phenol, 3-[[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino]-, methanesulfonate (1:1) Synonym
- Phenol, m-[N-(2-imidazolin-2-ylmethyl)-p-toluidino]-, monomethanesulfonate (salt) Synonym
- Phenol, 3-[[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino]-, monomethanesulfonate (salt) Synonym
- m-[N-(2-Imidazolin-2-ylmethyl)-p-toluidino]phenol methanesulfonate Synonym
- Phentolamine mesylate Synonym
- Phentolamine methanesulfonate Synonym
- Regitine methanesulfonate Synonym
- Regitin methanesulphonate Synonym
- Phentolamine methanesulphonate Synonym
- Regitine mesylate Synonym
- Vasomax Synonym
- Rogitine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 377.47 g/mol | CAS Common Chemistry |
| 377.466 g/mol | RDKit | |
| 377.459 g/mol | chempirical lib | |
| 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 |
| 2.3444 | RDKit | |
| Molar Refractivity | 104.06910000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 377.140927216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 377.47 g/mol. Edit any field — others recompute live.
