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Ritodrine Hydrochloride
CAS: 23239-51-2 | C17H22ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23239-51-2
Molecular Formula:
C17H22ClNO3
Molecular Mass:
323.82 g/mol
Names and Synonyms:
Ritodrine Hydrochloride
Benzenemethanol, 4-hydroxy-α-[(1R)-1-[[2-(4-hydroxyphenyl)ethyl]amino]ethyl]-, hydrochloride (1:1), (αS)-rel-
Benzyl alcohol, p-hydroxy-α-[1-[(p-hydroxyphenethyl)amino]ethyl]-, hydrochloride, erythro-
Benzenemethanol, 4-hydroxy-α-[1-[[2-(4-hydroxyphenyl)ethyl]amino]ethyl]-, hydrochloride, (R*,S*)-
Benzenemethanol, 4-hydroxy-α-[(1R)-1-[[2-(4-hydroxyphenyl)ethyl]amino]ethyl]-, hydrochloride, (αS)-rel-
Ritodrine hydrochloride
DU 21220
Yutopar
Pre-Par
(±)-Ritodrine hydrochloride
Miolene
Prempar
Utemerin
Utopar
NSC 291565
Identifiers:
SMILES:
C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1.Cl
InChI:
InChI=1/C17H21NO3.ClH/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13;/h2-9,12,17-21H,10-11H2,1H3;1H/t12-,17-;/s2
Key Properties
Melting Point
193-195 °C (decomp)
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 | 323.82 g/mol | CAS Common Chemistry |
| 323.128821244 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1=CC=C(C=C1)CCNC(C)C(O)C2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1/C17H21NO3.ClH/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13;/h2-9,12,17-21H,10-11H2,1H3;1H/t12-,17-;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=IDLSITKDRVDKRV-OEDYSJCKNA-N | CAS Common Chemistry |
| Melting Point | 193-195 °C (decomp) | CAS Common Chemistry |
| Name | Ritodrine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.72 Ų | RDKit |
| LogP | 2.773800000000001 | RDKit |
| Molar Refractivity | 89.59010000000002 | RDKit |
