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56-92-8 molecular structure
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4-(2-azaniumylethyl)-1H-imidazol-1-ium dichloride

ChemBase ID: 302139
Molecular Formular: C5H10Cl2N3
Molecular Mass: 183.059
Monoisotopic Mass: 182.0251777
SMILES and InChIs

SMILES:
c1c(nc[nH+]1)CC[NH3+].[Cl-].[Cl-]
Canonical SMILES:
[NH3+]CCc1nc[nH+]c1.[Cl-].[Cl-]
InChI:
InChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-4-8-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H
InChIKey:
PPZMYIBUHIPZOS-UHFFFAOYSA-N

Cite this record

CBID:302139 http://www.chembase.cn/molecule-302139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-azaniumylethyl)-1H-imidazol-1-ium dichloride
IUPAC Traditional name
4-(2-ammonioethyl)-1H-imidazol-1-ium dichloride
Synonyms
Histamine dihydrochloride
二盐酸组胺
CAS Number
56-92-8
EC Number
200-298-4
MDL Number
MFCD00012703
Beilstein Number
3624116
Merck Index
144719

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.8981085  H Acceptors
H Donor LogD (pH = 5.5) -3.6440911 
LogD (pH = 7.4) -2.4432666  Log P -0.7009711 
Molar Refractivity 55.8279 cm3 Polarizability 12.623493 Å3
Polar Surface Area 56.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
245-249°C expand Show data source
RTECS
MS1575000 expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
36/37/38-42/43 expand Show data source
Safety Statements
22-24-26-37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Hazard statements
H334-H315-H319-H317-H335 expand Show data source
GHS Precautionary statements
P285-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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