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| CAS No.: | 18683-91-5 |
|---|---|
| Name: | Ambroxol |
| Article Data: | 11 |
| Molecular Structure: | |
|
|
|
| Formula: | C13H18Br2N2O |
| Molecular Weight: | 378.107 |
| Synonyms: | 2-Amino-3,5-dibromo-N-(trans-4-hydroxycyclohexyl)benzylamine; |
| EINECS: | 242-500-3 |
| Density: | 1.704 g/cm3 |
| Melting Point: | 233-234 °C |
| Boiling Point: | 468.647 °C at 760 mmHg |
| Flash Point: | 237.23 °C |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 36-26 |
| PSA: | 58.28000 |
| LogP: | 4.15900 |
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Specification
The Ambroxol, with the CAS registry number 18683-91-5 and EINECS registry number 242-500-3, has the IUPAC name of trans-4-(2-Amino-3,5-dibrombenzylamino)-cyclohexanol. It is a kind of crystal, and should be stored at 2-8°C. The molecular formula of this chemical is C13H18Br2N2O.
The physical properties of Ambroxol are as following: (1)ACD/LogP: 4.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 38; (9)#H bond acceptors: 3; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 58.28 Å2; (13)Index of Refraction: 1.654; (14)Molar Refractivity: 81.324 cm3; (15)Molar Volume: 221.855 cm3; (16)Polarizability: 32.239×10-24cm3; (17)Surface Tension: 63.338 dyne/cm; (18)Density: 1.704 g/cm3; (19)Flash Point: 237.23 °C; (20)Enthalpy of Vaporization: 76.999 kJ/mol; (21)Boiling Point: 468.647 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation of Ambroxol: Heat compound (I) and 4-amino cyclohexanol in xylene to give 4 -[(2-amino-benzoyl) amino] cyclohexanol. Reduce it with lithium aluminum hydride, and bromize in the glacial acetic acid, then you can get the product.
![Heat compound (I) and 4-amino cyclohexanol in xylene to give 4 -[(2-amino-benzoyl) amino] cyclohexanol. Reduce it with lithium aluminum hydride, and bromize in the glacial acetic acid, then you can get the Ambroxol](/UserFilesUpload/Preparation of Ambroxol(1).jpg)
→Ambroxol
Uses of Ambroxol: It is a secretolytic agent used in the treatment of respiratory diseases associated with viscid or excessive mucus. It is indicated as secretolytic therapy in bronchopulmonary diseases associated with abnormal mucus secretion and impaired mucus transport. It also provides pain relief in acute sore throat. What's more, it is a very potent inhibitor of the neuronal Na+ channels.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O[C@H]2CC[C@H](NCc1cc(Br)cc(Br)c1N)CC2
(2)InChI: InChI=1/C13H18Br2N2O/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/t10-,11-
(3)InChIKey: JBDGDEWWOUBZPM-XYPYZODXBS
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | intraperitoneal | 280mg/kg (280mg/kg) | Medicamentos de Actualidad. Vol. 15, Pg. 523, 1979. | |
| guinea pig | LD50 | oral | 1180mg/kg (1180mg/kg) | Medicamentos de Actualidad. Vol. 15, Pg. 523, 1979. | |
| mouse | LD50 | intraperitoneal | 268mg/kg (268mg/kg) | Medicamentos de Actualidad. Vol. 15, Pg. 523, 1979. | |
| mouse | LD50 | intravenous | 138mg/kg (138mg/kg) | Medicamentos de Actualidad. Vol. 15, Pg. 523, 1979. | |
| mouse | LD50 | oral | 2720mg/kg (2720mg/kg) | Medicamentos de Actualidad. Vol. 15, Pg. 523, 1979. | |
| rat | LD50 | intraperitoneal | 380mg/kg (380mg/kg) | Medicamentos de Actualidad. Vol. 15, Pg. 523, 1979. | |
| rat | LD50 | oral | 13400mg/kg (13400mg/kg) | Medicamentos de Actualidad. Vol. 15, Pg. 523, 1979. |