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MFCD17167197 molecular structure
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1-[4-(4-bromophenyl)-1H-imidazol-2-yl]ethan-1-amine dihydrochloride

ChemBase ID: 270050
Molecular Formular: C11H14BrCl2N3
Molecular Mass: 339.05896
Monoisotopic Mass: 336.97481482
SMILES and InChIs

SMILES:
n1c([nH]cc1c1ccc(cc1)Br)C(N)C.Cl.Cl
Canonical SMILES:
Brc1ccc(cc1)c1c[nH]c(n1)C(N)C.Cl.Cl
InChI:
InChI=1S/C11H12BrN3.2ClH/c1-7(13)11-14-6-10(15-11)8-2-4-9(12)5-3-8;;/h2-7H,13H2,1H3,(H,14,15);2*1H
InChIKey:
YWDPPZNELXSIHP-UHFFFAOYSA-N

Cite this record

CBID:270050 http://www.chembase.cn/molecule-270050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(4-bromophenyl)-1H-imidazol-2-yl]ethan-1-amine dihydrochloride
IUPAC Traditional name
1-[4-(4-bromophenyl)-1H-imidazol-2-yl]ethanamine dihydrochloride
Synonyms
1-[4-(4-bromophenyl)-1H-imidazol-2-yl]ethan-1-amine dihydrochloride
MDL Number
MFCD17167197
PubChem SID
164325960
PubChem CID
50988297

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68718 external link Add to cart Please log in.
Data Source Data ID
PubChem 50988297 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.876246  H Acceptors
H Donor LogD (pH = 5.5) -0.2188106 
LogD (pH = 7.4) 1.4179899  Log P 2.4243033 
Molar Refractivity 63.6941 cm3 Polarizability 25.968199 Å3
Polar Surface Area 54.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.214 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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