Name: Bromhexine hydrochloride
SKU: 611-75-6

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Basic Information

Molecular Structure:
CAS No.:	611-75-6
Name:	Bromhexine hydrochloride

Formula:	C₁₄H₂₀Br₂N₂^.HCl
Molecular Weight:	412.595
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;
EINECS:	210-280-8
Melting Point:	240-244 °C
Boiling Point:	441.5 °C at 760 mmHg
Flash Point:	220.8 °C
Appearance:	White Solid
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/37/38
Safety:	22-24/25-36-26
PSA:	29.26000
LogP:	5.94150

Synthetic route

: 100-60-7
N-methylcyclohexylamine

: 50739-76-9
(2-amino-3,5-dibromophenyl)methanol

: 611-75-6
bromhexine monohydrochloride

Conditions

Conditions	Yield
Stage #1: N-methylcyclohexylamine; (2-amino-3,5-dibromophenyl)methanol With bis(trichloromethyl) carbonate; sodium hydrogencarbonate In tetrahydrofuran at 0 - 20℃; for 2h; Stage #2: With hydrogenchloride In ethanol	95%
Stage #1: N-methylcyclohexylamine; (2-amino-3,5-dibromophenyl)methanol With acetic acid In toluene at 85℃; for 12h; Industrial scale; Stage #2: With hydrogenchloride In acetone at 20℃; for 1.33333h; pH=2 - 3; Industrial scale;	80%
Stage #1: N-methylcyclohexylamine; (2-amino-3,5-dibromophenyl)methanol With acetic acid In toluene at 143 - 178℃; for 30h; Stage #2: With hydrogenchloride In water; ethyl acetate; toluene at 0 - 10℃; Reagent/catalyst; Temperature;

: 100-60-7
N-methylcyclohexylamine

: 2,4-dibromo-6-chloromethylaniline

: 611-75-6
bromhexine monohydrochloride

Conditions

Conditions	Yield
at 45 - 55℃; for 3h;	89.8%
Stage #1: N-methylcyclohexylamine; 2-chloromethyl-4,6-dibromoaniline With pyrographite In ethanol at 20 - 30℃; for 1h; Heating; Stage #2: With hydrogenchloride In ethanol at 0 - 10℃; for 0.5h; pH=4 - Ca. 5; Temperature; pH-value; Solvent; Heating;	63.25%
Stage #1: N-methylcyclohexylamine; 2-chloromethyl-4,6-dibromoaniline In dichloromethane at 0 - 5℃; for 3h; Stage #2: With hydrogenchloride In ethanol; dichloromethane at 25 - 30℃;	59.6%

: 100-60-7
N-methylcyclohexylamine

: 50910-55-9
3,5-dibromo-2-amino benzaldehyde

: 611-75-6
bromhexine monohydrochloride

Conditions

Conditions	Yield
Stage #1: N-methylcyclohexylamine; 3,5-dibromo-2-amino benzaldehyde With titanium(IV)isopropoxide In isopropyl alcohol at 20 - 30℃; for 5h; Stage #2: With sodium tetrahydroborate In isopropyl alcohol at 30℃; for 2h; Stage #3: With hydrogenchloride In water; isopropyl alcohol at 30℃; for 3h; Solvent; Temperature; Reagent/catalyst;	81%

: 100-60-7
N-methylcyclohexylamine

: 63498-16-8
2-Amino-3,5-dibromo-benzoyl chloride

: 611-75-6
bromhexine monohydrochloride

Conditions

Conditions	Yield
Stage #1: N-methylcyclohexylamine; 2-Amino-3,5-dibromo-benzoyl chloride In ethanol at 20℃; Stage #2: With hydrogenchloride In water; ethyl acetate at 0 - 5℃; pH=5 - 6;	41%

: 50910-55-9
3,5-dibromo-2-amino benzaldehyde

: 611-75-6
bromhexine monohydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: sodium tetrahydroborate / ethanol / 10 - 40 °C 2.1: thionyl chloride / 0 - 40 °C 3.1: ethanol / 20 °C 3.2: 0 - 5 °C / pH 5 - 6 View Scheme

: 134-20-3
2-carbomethoxyaniline

: 611-75-6
bromhexine monohydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: bromine / dichloromethane; water / 0.17 h / 20 °C / Industrial scale 1.2: 6 h / Industrial scale 2.1: ethanol; potassium borohydride / 0.5 h / 20 - 40 °C / Industrial scale 3.1: acetic acid / toluene / 12 h / 85 °C / Industrial scale 3.2: 1.33 h / 20 °C / pH 2 - 3 / Industrial scale View Scheme

: 611-75-6
bromhexine monohydrochloride

: 31121-93-4
sodium 2-(4-isobutylphenyl)propionate

: 1347703-29-0
bromohexinium ibuprofenate

Conditions

Conditions	Yield
In methanol at 20℃;	84%

: 10273-89-9
2-(2-methylphenyl)pyridine

: 611-75-6
bromhexine monohydrochloride

: C38H40N4

Conditions

Conditions	Yield
With C17H24N5Ru(1+)*F6P(1-); potassium acetate; potassium carbonate In 1-methyl-pyrrolidin-2-one at 50℃; for 72h; Inert atmosphere; Glovebox;	69%

: 201230-82-2
carbon monoxide

: 611-75-6
bromhexine monohydrochloride

: 98-80-6
phenylboronic acid

A: 1571070-22-8
4-benzoyl-2-bromo-6-{[cyclohexyl(methyl)amino]methyl}aniline

B: 1571070-15-9
2,4-dibenzoyl-6-{[cyclohexyl(methyl)amino]methyl}aniline

Conditions

Conditions	Yield
With N,N,N,N,-tetramethylethylenediamine; palladium diacetate; catacxium A In toluene at 100℃; under 7500.75 Torr; for 20h; Reagent/catalyst; Solvent; Suzuki-Miyaura Coupling; Inert atmosphere; Autoclave;	A 24% B 60%

...Expand

: 611-75-6
bromhexine monohydrochloride

: 5432-28-0
N-nitroso-N-methylcyclohexylamine

Conditions

Conditions	Yield
With sodium nitrite In water for 6h; Product distribution; time, pH, and concentration dependence of the reaction;

Downstream Products

50910-55-9

114390-40-8

114390-43-1

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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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Specification