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Molecule
Bambuterol Hydrochloride
CAS: 81732-46-9 · C18H30ClN3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81732-46-9
- Molecular Formula
- C18H30ClN3O5
- Molecular Mass
- 403.91 g/mol
Identifiers
CAS Registry Number
81732-46-9
SMILES
CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1.Cl
InChI Key
LBARATORRVNNQM-UHFFFAOYSA-N
InChI
InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H
Names and Synonyms
- Bambuterol Hydrochloride Synonym
- Carbamic acid, N,N-dimethyl-, 3-[[(dimethylamino)carbonyl]oxy]-5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]phenyl ester, hydrochloride (1:1) Synonym
- Carbamic acid, dimethyl-, 5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-1,3-phenylene ester, monohydrochloride Synonym
- Bambuterol hydrochloride Synonym
- Bambec Synonym
- KWD 2183 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 403.91 g/mol | CAS Common Chemistry |
| 403.9070000000001 g/mol | RDKit | |
| 403.907 g/mol | RDKit | |
| 403.904 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC=1C=C(OC(=O)N(C)C)C=C(C1)C(O)CNC(C)(C)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=LBARATORRVNNQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bambuterol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 91.34 Ų | RDKit |
| 90.88 Ų | chempirical lib | |
| LogP | 2.650700000000001 | RDKit |
| 2.6507 | RDKit | |
| Molar Refractivity | 105.82750000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 403.18739874 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 = 403.91 g/mol. Edit any field — others recompute live.
