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Bromhexine hydrochloride

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Name

Bromhexine hydrochloride

EINECS 210-280-8
CAS No. 611-75-6 Density
Solubility Melting Point 240-244 °C
Formula C14H20Br2N2.HCl Boiling Point 441.5 °C at 760 mmHg
Molecular Weight 412.64 Flash Point 220.8 °C
Transport Information Appearance White Solid
Safety 22-24/25-36-26 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 611-75-6 (Benzenemethanamine,2-amino-3,5-dibromo-N-cyclohexyl-N-methyl-, hydrochloride (1:1)) Hazard Symbols HarmfulXn
Synonyms

Benzenemethanamine,2-amino-3,5-dibromo-N-cyclohexyl-N-methyl-, monohydrochloride (9CI);Toluene-a,2-diamine,3,5-dibromo-Na-cyclohexyl-Na-methyl-, monohydrochloride (8CI);2-Amino-3,5-dibromo-N-cyclohexyl-N-methylbenzylamine monohydrochloride;Auxit;Bisolvon;Bisolvon hydrochloride;Bromhexine chloride;Bromhexine monohydrochloride;Cyclohexylmethyl(2-amino-3,5-dibromobenzyl)ammonium chloride;N-Cyclohexyl-N-methyl-(2-amino-3,5-dibromobenzyl)ammonium chloride;N-Cyclohexyl-N-methyl-N-(2-amino-3,5-dibromobenzyl)ammonium chloride;Na-Cyclohexyl-Na-methyl-3,5-dibromotoluene-a,2-diaminehydrochloride;Ophtosol;Quentan;

 

Bromhexine hydrochloride Specification

The Bromhexine hydrochloride, with the CAS registry number 611-75-6, is also known as N-(2-Amino-3,5-dibromobenzyl)-N-methylcyclohexylamine hydrochloride. It belongs to the product categories of Amines; Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS registry number is 210-280-8. This chemical's molecular formula is C14H21Br2ClN2 and molecular weight is 412.59. What's more, both its IUPAC name and systematic name are the same which is called 2,4-Dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline hydrochloride. This chemical can be prepared by orthotoluidine with acetic anhydride. It is used as expectorant and used to treat acute or chronic bronchitis, asthma, bronchiectasis, emphysema.

Physical properties about Bromhexine hydrochloride are: (1)ACD/LogP: 5.081; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.35; (4)ACD/LogD (pH 7.4): 3.97; (5)ACD/BCF (pH 5.5): 7.90; (6)ACD/BCF (pH 7.4): 333.79; (7)ACD/KOC (pH 5.5): 25.55; (8)ACD/KOC (pH 7.4): 1078.72; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.26 Å2; (13)Flash Point: 220.8 °C; (14)Enthalpy of Vaporization: 71.22 kJ/mol; (15)Boiling Point: 441.5 °C at 760 mmHg; (16)Vapour Pressure: 3.37E-08 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system. It may cause damage to health by inhalation, in contacting with skin and if swallowed. Therefore, you should wear suitable protective clothing and avoid contacting with skin and eyes. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: Cl.Brc1cc(c(N)c(Br)c1)CN(C)C2CCCCC2
(2) InChI: InChI=1S/C14H20Br2N2.ClH/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17;/h7-8,12H,2-6,9,17H2,1H3;1H
(3) InChIKey: UCDKONUHZNTQPY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 2210mg/kg (2210mg/kg)   Gendai no Rinsho. Vol. 3, Pg. 259, 1969.
mouse LD50 intravenous 44mg/kg (44mg/kg)   Gendai no Rinsho. Vol. 3, Pg. 259, 1969.
mouse LD50 oral 3gm/kg (3000mg/kg)   Zentralblatt fuer Pharmazie, Pharmakotherapie und Laboratoriums-diagnostik. Vol. 109, Pg. 385, 1970.
mouse LD50 subcutaneous > 14gm/kg (14000mg/kg)   Drugs in Japan Vol. 6, Pg. 737, 1982.
rabbit LD50 oral 10gm/kg (10000mg/kg) CARDIAC: OTHER CHANGES

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 163, Pg. 284, 1966.
rat LD50 intraperitoneal 1680mg/kg (1680mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

BEHAVIORAL: TREMOR

BEHAVIORAL: ATAXIA
Gendai no Rinsho. Vol. 3, Pg. 259, 1969.
rat LD50 oral 6gm/kg (6000mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

BEHAVIORAL: TREMOR

BEHAVIORAL: ATAXIA
Gendai no Rinsho. Vol. 3, Pg. 259, 1969.
rat LD50 subcutaneous > 14gm/kg (14000mg/kg)   Yakkyoku. Pharmacy. Vol. 35(1), Pg. -, 1984.

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