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3572-43-8 molecular structure
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2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline

ChemBase ID: 126242
Molecular Formular: C14H20Br2N2
Molecular Mass: 376.13
Monoisotopic Mass: 373.99932265
SMILES and InChIs

SMILES:
Brc1cc(c(N)c(Br)c1)CN(C)C1CCCCC1
Canonical SMILES:
Brc1cc(CN(C2CCCCC2)C)c(c(c1)Br)N
InChI:
InChI=1S/C14H20Br2N2/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
InChIKey:
OJGDCBLYJGHCIH-UHFFFAOYSA-N

Cite this record

CBID:126242 http://www.chembase.cn/molecule-126242.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
IUPAC Traditional name
bromhexine
Synonyms
Bromhexine
CAS Number
3572-43-8
PubChem SID
162220582
PubChem CID
2442
ATC CODE
R05CB02
CHEMBL
253376
Chemspider ID
2348
KEGG ID
D07542
Unique Ingredient Identifier
Q1J152VB1P
Wikipedia Title
Bromhexine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

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

Pharmacology Properties Bioassay(PubChem)
Bioavailability
75-80% expand Show data source
Half Life
12 hr expand Show data source
Pregnancy Category
A (Aus) expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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