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19225-96-8 molecular structure
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2-(1H-imidazol-2-yl)ethan-1-amine dihydrochloride

ChemBase ID: 55350
Molecular Formular: C5H11Cl2N3
Molecular Mass: 184.06694
Monoisotopic Mass: 183.03300273
SMILES and InChIs

SMILES:
c1c[nH]c(n1)CCN.Cl.Cl
Canonical SMILES:
NCCc1ncc[nH]1.Cl.Cl
InChI:
InChI=1S/C5H9N3.2ClH/c6-2-1-5-7-3-4-8-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H
InChIKey:
YBIQGKPICKGYRI-UHFFFAOYSA-N

Cite this record

CBID:55350 http://www.chembase.cn/molecule-55350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-imidazol-2-yl)ethan-1-amine dihydrochloride
IUPAC Traditional name
2-(1H-imidazol-2-yl)ethanamine dihydrochloride
Synonyms
[2-(1H-Imidazol-2-yl)ethyl]amine dihydrochloride
2-(1H-imidazol-2-yl)ethan-1-amine dihydrochloride
CAS Number
19225-96-8
MDL Number
MFCD08668396
PubChem SID
162060113
PubChem CID
13170812

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13170812 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.646391  H Acceptors
H Donor LogD (pH = 5.5) -4.5517993 
LogD (pH = 7.4) -2.9907038  Log P -0.70927656 
Molar Refractivity 31.5126 cm3 Polarizability 12.271351 Å3
Polar Surface Area 54.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
260 - 262°C expand Show data source
Hydrophobicity(logP)
-0.968 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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