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Molecule
Nadolol
CAS: 42200-33-9 · C17H27NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42200-33-9
- Molecular Formula
- C17H27NO4
- Molecular Mass
- 309.41 g/mol
Identifiers
CAS Registry Number
42200-33-9
SMILES
CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2
InChI Key
VWPOSFSPZNDTMJ-UHFFFAOYSA-N
InChI
InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3
Names and Synonyms
- Nadolol Common Name
- 2,3-Naphthalenediol, 5-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydro- Synonym
- 5-[3-[(1,1-Dimethylethyl)amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydro-2,3-naphthalenediol Synonym
- Nadolol Synonym
- SQ 11725 Synonym
- Corgard Synonym
- Solgol Synonym
- Anabet Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.41 g/mol | CAS Common Chemistry |
| 309.406 g/mol | RDKit | |
| Canonical SMILES | OC(COC1=CC=CC2=C1CC(O)C(O)C2)CNC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VWPOSFSPZNDTMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124-136 °C | CAS Common Chemistry |
| Name | Nadolol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.95 Ų | RDKit |
| LogP | 0.6347999999999998 | RDKit |
| 0.6348 | RDKit | |
| Molar Refractivity | 85.12110000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6471 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 309.194008344 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.
External Resources
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MW = 309.41 g/mol. Edit any field — others recompute live.
