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Fenoldopam
CAS: 67227-56-9 | C16H16ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67227-56-9
Molecular Formula:
C16H16ClNO3
Molecular Mass:
305.76 g/mol
Names and Synonyms:
Fenoldopam
1H-3-Benzazepine-7,8-diol, 6-chloro-2,3,4,5-tetrahydro-1-(4-hydroxyphenyl)-
6-Chloro-2,3,4,5-tetrahydro-1-(4-hydroxyphenyl)-1H-3-benzazepine-7,8-diol
SKF 82526
Fenoldopam
(±)-SKF 82526
(±)-Fenoldopam
Identifiers:
SMILES:
Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
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
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 | 305.76 g/mol | CAS Common Chemistry |
| 305.76099999999997 g/mol | RDKit | |
| 305.081871052 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 81.30510000000002 | RDKit |
