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Molecule
Bevantolol Hydrochloride
CAS: 42864-78-8 · C20H28ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 42864-78-8
- Molecular Formula
- C20H28ClNO4
- Molecular Mass
- 381.90 g/mol
Identifiers
CAS Registry Number
42864-78-8
SMILES
COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC.Cl
InChI Key
FJTKCFSPYUMXJB-UHFFFAOYSA-N
InChI
InChI=1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H
Names and Synonyms
- Bevantolol Hydrochloride Synonym
- 2-Propanol, 1-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-3-(3-methylphenoxy)-, hydrochloride (1:1) Synonym
- 2-Propanol, 1-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-3-(3-methylphenoxy)-, hydrochloride Synonym
- 1-[(3,4-Dimethoxyphenethyl)amino]-3-(m-tolyloxy)-2-propanol hydrochloride Synonym
- CI 775 Synonym
- Bevantolol hydrochloride Synonym
- NC 1400 Synonym
- Ranestol Synonym
- Cl 775 Synonym
- Vantol Synonym
- Sentiloc Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.90 g/mol | CAS Common Chemistry |
| 381.90000000000015 g/mol | RDKit | |
| 381.9 g/mol | RDKit | |
| 381.897 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC(COC1=CC=CC(=C1)C)CNCCC2=CC=C(OC)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=FJTKCFSPYUMXJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137-138 °C | CAS Common Chemistry |
| Name | Bevantolol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.95 Ų | RDKit |
| LogP | 3.0060200000000017 | RDKit |
| 3.006 | RDKit | |
| Molar Refractivity | 106.04850000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 381.17068605599997 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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40
20
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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 = 381.90 g/mol. Edit any field — others recompute live.
