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138799-95-8 molecular structure
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1H-imidazol-2-ylmethanamine hydrochloride

ChemBase ID: 24544
Molecular Formular: C4H8ClN3
Molecular Mass: 133.57942
Monoisotopic Mass: 133.04067495
SMILES and InChIs

SMILES:
c1nc([nH]c1)CN.Cl
Canonical SMILES:
NCc1ncc[nH]1.Cl
InChI:
InChI=1S/C4H7N3.ClH/c5-3-4-6-1-2-7-4;/h1-2H,3,5H2,(H,6,7);1H
InChIKey:
BVKSLJGZOIDXTK-UHFFFAOYSA-N

Cite this record

CBID:24544 http://www.chembase.cn/molecule-24544.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-imidazol-2-ylmethanamine hydrochloride
(1H-imidazol-2-yl)methanamine hydrochloride
IUPAC Traditional name
1H-imidazol-2-ylmethanamine hydrochloride
Synonyms
(1H-imidazol-2-ylmethyl)amine hydrochloride
1H-Imidazol-2-ylmethylamine hydrochloride
2-AMINOMETHYLIMIDAZOLE HYDROCHLORIDE
(1H-Imidazol-2-yl)methanamine hydrochloride
CAS Number
138799-95-8
MDL Number
MFCD07366514
PubChem SID
160987851
PubChem CID
2769625

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.628644  H Acceptors
H Donor LogD (pH = 5.5) -3.381472 
LogD (pH = 7.4) -1.754192  Log P -0.9462893 
Molar Refractivity 26.8132 cm3 Polarizability 10.506741 Å3
Polar Surface Area 54.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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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