Bromhexine hydrochloride

Iupac Name：2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride

Molecular Weight：412.594

Modify Date.: 2022-10-30 18:25

Introduction: Bromhexine Hydrochloride is a medication prescribed for coughs which works by dissolving hard phlegm.Target: OthersBromhexine is a mucolytic agent used in the treatment of respiratory disorders associated with viscid or excessive mucus. In addition, bromhexine has antioxidant properties. Bromhexine is intended to support the body's mechanisms for clearing mucus from the respiratory tract. Bromhexine is a synthetic derivative of the herbal active ingredient vasicine. It has been shown to View more+

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1. Names and Identifiers

1.1 Name: Bromhexine hydrochloride
1.2 Synonyms: 2,4-Dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline hydrochloride (1:1) 2-amino-3,5-dibromo-n-cyclohexyl-n-methyl-benzenemethanaminmonohydrochlo 2-AMINO-3,5-DIBROMO-N-CYCLOHEXYL-N-METHYLBENZY-LAMINE HYDROCHLORIDE 2-Amino-N-cyclohexyl-3,5-dibromo-N-methylbenzylamine hydrochloride 2-amino-n-cyclohexyl-3,5-dibromo-n-methylbenzylaminehydrochloride 2-amino-n-cyclohexyl-3,5-dibromo-n-methyl-benzylaminhydrochloride 3,5-Dibromo-Na-cyclohexyl-Na-methyltoluene-a,2-diamine Hydrochloride Auxit Benzenemethanamine, 2-amino-3,5-dibromo-N-cyclohexyl-N-methyl-, hydrochloride (1:1) Benzenemethanamine, 2-amino-3,5-dibromo-N-cyclohexyl-N-methyl-, monohydrochloride Benzylamine, 2-amino-N-cyclohexyl-3,5-dibromo-N-methyl-, hydrochloride bisolvon bisolvonhydrochloride Brombenzonium bromessina Bromhexine (hydrochloride) Bromhexine chloride EINECS 210-280-8 MFCD00056626 n-(2-amino-3,5-dibromobenzyl)-n-methylcyclohexylamine hydrochloride N-Cyclohexyl-N-methyl-(2-amino-3,5-dibromobenzyl)ammonium chloride

1.3 CAS No.: 611-75-6

1.4 CID: 5702220

1.5 EINECS(EC#): 210-280-8

1.6 Molecular Formula: C14H21Br2ClN2 (isomer)

1.7 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

1.8 InChkey: UCDKONUHZNTQPY-UHFFFAOYSA-N

1.9 Canonical Smiles: CN(CC1=C(C(=CC(=C1)Br)Br)N)C2CCCCC2.Cl

1.10 Isomers Smiles: CN(CC1=C(C(=CC(=C1)Br)Br)N)C2CCCCC2.Cl

2. Properties

2.1 Melting point: 240-244℃

2.1 Boiling point: 441.5 oC at 760 mmHg

2.1 Flash Point: 220.8 oC

2.1 Precise Quality: 409.97600

2.1 PSA: 29.26000

2.1 logP: 5.94150

2.1 Λmax: 307nm(Decane)(lit.)

2.2 Appearance: White Solid

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: White Solid

2.5 Color/Form: Powder

2.6 Water Solubility: Very slightly soluble in water, slightly soluble in alcohol and in methylene chloride.

2.7 StorageTemp: Sealed in dry,Room Temperature

3. Use and Manufacturing

3.1 Definition: ChEBI: A hydrochloride resulting from the reaction of equimolar amounts of bromhexine and hydrogen chloride. It is used as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of spuum).

3.2 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 50 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 39 of 50 companies. For more detailed information, please visit ECHA C&L website

Of the 8 notification(s) provided by 11 of 50 companies with hazard statement code(s):

H302 (36.36%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (18.18%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (18.18%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (18.18%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (36.36%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H335 (18.18%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H400 (27.27%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (36.36%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P391, P403+P233, P405, and P501

3.3 Usage: antibacterial

4. Safety and Handling

4.1 Hazard Codes: Xn

4.1 Risk Statements: R20/21/22

4.1 Safety Statements: S22;S24/25

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 2

4.1 RTECS: XS9950000

4.1 Safety: Hazard Codes?Xn
Risk Statements 20/21/22-36/37/38
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements 22-24/25-36-26
S22:Do not breathe dust.?
S24/25:Avoid contact with skin and eyes.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.
WGK Germany 2
RTECS XS9950000

4.2 Specification: White Solid
Safety Statements:22-24/25-36-26
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
36:Wear suitable protective clothing
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice

4.3 Toxicity

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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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

Predict 1H proton NMR

7. Other Information

7.0 Usage: A mucolytic agent

7.1 Merck: 14,1391

7.2 BRN: 4848376

7.3 Description: Bromhexine Hydrochloride is the hydrochloride salt form of bromhexine, a secretolytic, with mucolytic activity. Upon administration, bromhexine increases lysosomal activity and enhances hydrolysis of acid mucopolysaccharide polymers in the respiratory tract. This increases the production of serous mucus in the respiratory tract, which makes the phlegm thinner and decreases mucus viscosity. This contributes to its secretomotoric effect, and allows the cilia to more easily transport the phlegm out of the lungs. This clears mucus from the respiratory tract and may aid in the treatment of respiratory disorders associated with abnormal viscid mucus, excessive mucus secretion and impaired mucus transport.

7.4 Chemical Properties: White Solid

7.5 Originator: Bisolvon,Boehringer Ingelheim,Switz.,1963

7.6 Uses: Bromhexine hydrochloride was used in the secretion of pancreatic juice of low viscosity.

8. Computational chemical data

Molecular Weight: 412.594g/mol
Molecular Formula: C₁₄H₂₁Br₂ClN₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 411.97395
Monoisotopic Mass: 409.97600
Complexity: 256
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 29.3
Heavy Atom Count: 19
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADceBzAAAEGAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHABQAAABrCjBGAQywINAAACAAiRCQACCAAAgAAQAiAAIRKgIICKA0ZGEIAhggACIyhcQgAAOAAAgEAAiAAgAAEAgAEQAEAAAAAAAAA==

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