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Molecule
Fenoldopam
CAS: 67227-56-9 · C16H16ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67227-56-9
- Molecular Formula
- C16H16ClNO3
- Molecular Mass
- 305.76 g/mol
Identifiers
CAS Registry Number
67227-56-9
SMILES
Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChI Key
TVURRHSHRRELCG-UHFFFAOYSA-N
InChI
InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2
Names and Synonyms
- Fenoldopam Synonym
- 1H-3-Benzazepine-7,8-diol, 6-chloro-2,3,4,5-tetrahydro-1-(4-hydroxyphenyl)- Synonym
- 6-Chloro-2,3,4,5-tetrahydro-1-(4-hydroxyphenyl)-1H-3-benzazepine-7,8-diol Synonym
- SKF 82526 Synonym
- Fenoldopam Synonym
- (±)-SKF 82526 Synonym
- (±)-Fenoldopam Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.76 g/mol | CAS Common Chemistry |
| 305.76099999999997 g/mol | RDKit | |
| 305.761 g/mol | RDKit | |
| 305.758 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C(O)=C(O)C=C2C1CCNCC2C3=CC=C(O)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TVURRHSHRRELCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fenoldopam | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.72 Ų | RDKit |
| LogP | 2.734400000000001 | RDKit |
| 2.7344 | RDKit | |
| 2.95 | chempirical lib | |
| Molar Refractivity | 81.30510000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 305.081871052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 305.76 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16ClNO3.
