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Molecule
Metoprolol Succinate
CAS: 98418-47-4 · C19H31NO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98418-47-4
- Molecular Formula
- C19H31NO7
- Molecular Mass
- 385.46 g/mol
Identifiers
CAS Registry Number
98418-47-4
SMILES
COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)CCC(=O)O
InChI Key
ZBOQQGAVXCUYJM-UHFFFAOYSA-N
InChI
InChI=1S/C15H25NO3.C4H6O4/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-3(6)1-2-4(7)8/h4-7,12,14,16-17H,8-11H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
Names and Synonyms
- Metoprolol Succinate Common Name
- Butanedioic acid, compd. with 1-[4-(2-methoxyethyl)phenoxy]-3-[(1-methylethyl)amino]-2-propanol (1:2) Synonym
- Butanedioic acid, compd. with (±)-1-[4-(2-methoxyethyl)phenoxy]-3-[(1-methylethyl)amino]-2-propanol (1:2) Synonym
- 2-Propanol, 1-[4-(2-methoxyethyl)phenoxy]-3-[(1-methylethyl)amino]-, (±)-, butanedioate (2:1) (salt) Synonym
- 2-Propanol, 1-[4-(2-methoxyethyl)phenoxy]-3-[(1-methylethyl)amino]-, butanedioate (2:1) (salt) Synonym
- Metoprolol succinate Synonym
- Toprol XL Synonym
- Seloken-Zok Synonym
- Betaloc Zok Synonym
- Betaloc CR Synonym
- Beloc-Zok Synonym
- Selozok Synonym
- Betazok Synonym
- H 93/26 succinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 385.46 g/mol | CAS Common Chemistry |
| 385.45700000000016 g/mol | RDKit | |
| 385.457 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)O.OC(COC1=CC=C(C=C1)CCOC)CNC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H25NO3.C4H6O4/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-3(6)1-2-4(7)8/h4-7,12,14,16-17H,8-11H2,1-3H3;1-2H2,(H,5,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=ZBOQQGAVXCUYJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Metoprolol succinate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 125.32000000000001 Ų | RDKit |
| 125.32 Ų | RDKit | |
| LogP | 1.5489999999999997 | RDKit |
| 1.549 | RDKit | |
| Molar Refractivity | 101.16810000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5789 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 385.2100523319999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 385.46 g/mol. Edit any field — others recompute live.
