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611-75-6 molecular structure
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2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline hydrochloride

ChemBase ID: 152199
Molecular Formular: C14H21Br2ClN2
Molecular Mass: 412.59094
Monoisotopic Mass: 409.97600036
SMILES and InChIs

SMILES:
CN(Cc1cc(cc(c1N)Br)Br)C1CCCCC1.Cl
Canonical SMILES:
Brc1cc(CN(C2CCCCC2)C)c(c(c1)Br)N.Cl
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
InChIKey:
UCDKONUHZNTQPY-UHFFFAOYSA-N

Cite this record

CBID:152199 http://www.chembase.cn/molecule-152199.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline hydrochloride
IUPAC Traditional name
bromhexine hydrochloride
Synonyms
2-Amino-3,5-dibromo-N-cyclohexyl-N-methylbenzylamine hydrochloride
N-(2-Amino-3,5-dibromobenzyl)-N-methylcyclohexylamine hydrochloride
Bromohexine hydrochloride
Bromhexine hydrochloride
2-Amino-3,5-dibromo-N-cyclohexyl-N-methylbenzenemethanamine Hydrochloride
3,5-Dibromo-Nα-cyclohexyl-Nα-methyltoluene-α,2-diamine Monohydrochloride
Auxit
Bisolvon
Bisolvon Hydrochloride
N-Cyclohexyl-N-methyl-N-(2-amino-3,5-dibromobenzyl)ammonium chloride
Ophtosol
Quentan
Bromhexine Hydrochloride
Bromhexine HCl
2-氨基-3,5-二溴-N-环己基-N-甲基苄胺 盐酸盐
N-(2-氨基-3,5-二溴苄基)-N-甲基环己胺 盐酸盐
溴苄环己铵 盐酸盐
溴己新 盐酸盐
CAS Number
611-75-6
EC Number
210-280-8
MDL Number
MFCD00056626
Beilstein Number
4848376
PubChem SID
162246344
PubChem CID
5702220

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5702220 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.887215  H Acceptors
H Donor LogD (pH = 5.5) 1.0916153 
LogD (pH = 7.4) 2.5093527  Log P 4.4224925 
Molar Refractivity 85.5609 cm3 Polarizability 32.566666 Å3
Polar Surface Area 29.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
237-239°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
XS9950000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Target
Others expand Show data source
Purity
≥98.0% (AT) expand Show data source
Salt Data
HCl expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C14H20Br2N2 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 17343 external link
Packaging
25 g in poly bottle
Toronto Research Chemicals - B678600 external link
Expectorant; mucolytic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Goicoechea, H., et al.: Talanta, 49, 793 (1999)
  • • Ribone, M., et al.: J. Pharm. Biomed. Anal., 23, 591 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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