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Molecule
Fenoldopam Mesylate
CAS: 67227-57-0 · C17H20ClNO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 67227-57-0
- Molecular Formula
- C17H20ClNO6S
- Molecular Mass
- 401.87 g/mol
Identifiers
CAS Registry Number
67227-57-0
SMILES
CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChI Key
CVKUMNRCIJMVAR-UHFFFAOYSA-N
InChI
InChI=1S/C16H16ClNO3.CH4O3S/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;1-5(2,3)4/h1-4,7,13,18-21H,5-6,8H2;1H3,(H,2,3,4)
Names and Synonyms
- Fenoldopam Mesylate Synonym
- 1H-3-Benzazepine-7,8-diol, 6-chloro-2,3,4,5-tetrahydro-1-(4-hydroxyphenyl)-, methanesulfonate (1:1) Synonym
- 1H-3-Benzazepine-7,8-diol, 6-chloro-2,3,4,5-tetrahydro-1-(4-hydroxyphenyl)-, methanesulfonate (salt) Synonym
- SKF 82526J Synonym
- Fenoldopam mesylate Synonym
- Fenoldopam methanesulfonate Synonym
- Corlopam Synonym
- Fenoldopam monomethanesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 401.87 g/mol | CAS Common Chemistry |
| 401.86800000000005 g/mol | RDKit | |
| 401.868 g/mol | RDKit | |
| 401.858 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C.ClC=1C(O)=C(O)C=C2C1CCNCC2C3=CC=C(O)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16ClNO3.CH4O3S/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;1-5(2,3)4/h1-4,7,13,18-21H,5-6,8H2;1H3,(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=CVKUMNRCIJMVAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 274 °C (decomp) | CAS Common Chemistry |
| Name | Fenoldopam mesylate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 127.09000000000002 Ų | RDKit |
| 127.09 Ų | RDKit | |
| LogP | 2.2384000000000013 | RDKit |
| 2.2384 | RDKit | |
| Molar Refractivity | 98.77770000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 401.06998603999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 401.87 g/mol. Edit any field — others recompute live.
