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Molecule
Ambroxol Hydrochloride
CAS: 23828-92-4 · C13H19Br2ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23828-92-4
- Molecular Formula
- C13H19Br2ClN2O
- Molecular Mass
- 414.57 g/mol
Identifiers
CAS Registry Number
23828-92-4
SMILES
Cl.Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChI Key
QNVKOSLOVOTXKF-PFWPSKEQNA-N
InChI
InChI=1/C13H18Br2N2O.ClH/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;/h5-6,10-11,17-18H,1-4,7,16H2;1H/t10-,11-;
Names and Synonyms
- Ambroxol Hydrochloride Common Name
- Solvolan Synonym
- Abramen Synonym
- Mucasan Synonym
- Mucofar Synonym
- Surfactal Synonym
- Fluibron Synonym
- Motosol Synonym
- Pect Synonym
- Frenopect Synonym
- Duramucal Synonym
- Mucoclear Synonym
- Fluixol Synonym
- Bronchopront Synonym
- Coughnol Synonym
- Ambron Synonym
- Ambrodil Synonym
- Mucolite Synonym
- Cyclohexanol, 4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-, hydrochloride (1:1), trans- Synonym
- Cyclohexanol, 4-[(2-amino-3,5-dibromobenzyl)amino]-, hydrochloride, trans- Synonym
- Cyclohexanol, 4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-, monohydrochloride, trans- Synonym
- trans-4-[(2-Amino-3,5-dibromobenzyl)amino]cyclohexanol hydrochloride Synonym
- N-(trans-4-Hydroxycyclohexyl)-2-amino-3,5-dibromobenzylamine hydrochloride Synonym
- Ambroxol hydrochloride Synonym
- Mucolear Synonym
- Mucosolvan Synonym
- Surbronc Synonym
- Mucolin Synonym
- Ambril Synonym
- Lindoxyl Synonym
- Muco-Burg Synonym
- Mucovent Synonym
- Stas-Hustenloser Synonym
- Mucosal Synonym
- Ambrolite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.57 g/mol | CAS Common Chemistry |
| 414.56900000000024 g/mol | RDKit | |
| 414.569 g/mol | RDKit | |
| 414.566 g/mol | chempirical lib | |
| Canonical SMILES | Cl.BrC=1C=C(Br)C(N)=C(C1)CNC2CCC(O)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C13H18Br2N2O.ClH/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;/h5-6,10-11,17-18H,1-4,7,16H2;1H/t10-,11-; | CAS Common Chemistry |
| InChI Key | InChIKey=QNVKOSLOVOTXKF-PFWPSKEQNA-N | CAS Common Chemistry |
| Melting Point | 233-234.5 °C (decomp) | CAS Common Chemistry |
| Name | Ambroxol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.28 Ų | RDKit |
| LogP | 3.6087000000000016 | RDKit |
| 3.6087 | RDKit | |
| Molar Refractivity | 88.60490000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 411.955265108 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
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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 = 414.57 g/mol. Edit any field — others recompute live.
