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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 611-75-6
• EC Number: 210-280-8
• MDL Number: MFCD00056626
• Beilstein Number: 4848376
• PubChem SID: 162246344
• PubChem CID: 5702220

CALCULATED PROPERTIES

• Acid pKa: 19.887215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0916153
• LogD (pH = 7.4): 2.5093527
• Log P: 4.4224925
• Molar Refractivity: 85.5609 cm^3
• Polarizability: 32.566666 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 237-239°C (dec.)

Safety Information

• Storage Condition: Refrigerator
• RTECS: XS9950000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Target: Others

Product Information

• Purity: ≥98.0% (AT)
• Salt Data: HCl
• Empirical Formula (Hill Notation): C14H20Br2N2 · HCl

DETAILS

Sigma Aldrich - 17343

Packaging
25 g in poly bottle

Toronto Research Chemicals - B678600

Expectorant; mucolytic.

REFERENCES

• Goicoechea, H., et al.: Talanta, 49, 793 (1999)
• Ribone, M., et al.: J. Pharm. Biomed. Anal., 23, 591 (1999)