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Ambroxol Hydrochloride
CAS: 23828-92-4 | C13H19Br2ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23828-92-4
Molecular Formula:
C13H19Br2ClN2O
Molecular Mass:
414.57 g/mol
Names and Synonyms:
Ambroxol Hydrochloride
Solvolan
Abramen
Mucasan
Mucofar
Surfactal
Fluibron
Motosol
Pect
Frenopect
Duramucal
Mucoclear
Fluixol
Bronchopront
Coughnol
Ambron
Ambrodil
Mucolite
Cyclohexanol, 4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-, hydrochloride (1:1), trans-
Cyclohexanol, 4-[(2-amino-3,5-dibromobenzyl)amino]-, hydrochloride, trans-
Cyclohexanol, 4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-, monohydrochloride, trans-
trans-4-[(2-Amino-3,5-dibromobenzyl)amino]cyclohexanol hydrochloride
N-(trans-4-Hydroxycyclohexyl)-2-amino-3,5-dibromobenzylamine hydrochloride
Ambroxol hydrochloride
Mucolear
Mucosolvan
Surbronc
Mucolin
Ambril
Lindoxyl
Muco-Burg
Mucovent
Stas-Hustenloser
Mucosal
Ambrolite
Identifiers:
SMILES:
Cl.Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
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-;
Key Properties
Melting Point
233-234.5 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.57 g/mol | CAS Common Chemistry |
| 414.56900000000024 g/mol | RDKit | |
| 411.955265108 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 88.60490000000001 | RDKit |
