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Molecule
Ritodrine Hydrochloride
CAS: 23239-51-2 · C17H22ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23239-51-2
- Molecular Formula
- C17H22ClNO3
- Molecular Mass
- 323.82 g/mol
Identifiers
CAS Registry Number
23239-51-2
SMILES
C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1.Cl
InChI Key
IDLSITKDRVDKRV-OEDYSJCKNA-N
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
Names and Synonyms
- Ritodrine Hydrochloride Common Name
- Benzenemethanol, 4-hydroxy-α-[(1R)-1-[[2-(4-hydroxyphenyl)ethyl]amino]ethyl]-, hydrochloride (1:1), (αS)-rel- Synonym
- Benzyl alcohol, p-hydroxy-α-[1-[(p-hydroxyphenethyl)amino]ethyl]-, hydrochloride, erythro- Synonym
- Benzenemethanol, 4-hydroxy-α-[1-[[2-(4-hydroxyphenyl)ethyl]amino]ethyl]-, hydrochloride, (R*,S*)- Synonym
- Benzenemethanol, 4-hydroxy-α-[(1R)-1-[[2-(4-hydroxyphenyl)ethyl]amino]ethyl]-, hydrochloride, (αS)-rel- Synonym
- Ritodrine hydrochloride Synonym
- DU 21220 Synonym
- Yutopar Synonym
- Pre-Par Synonym
- (±)-Ritodrine hydrochloride Synonym
- Miolene Synonym
- Prempar Synonym
- Utemerin Synonym
- Utopar Synonym
- NSC 291565 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.82 g/mol | CAS Common Chemistry |
| 323.817 g/mol | chempirical lib | |
| 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 |
| 2.7738 | RDKit | |
| Molar Refractivity | 89.59010000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 323.128821244 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 = 323.82 g/mol. Edit any field — others recompute live.
