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MFCD00480393 molecular structure
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4-amino-1-hydroxy-5,5-dimethyl-2-phenyl-2,5-dihydro-1H-imidazol-3-ium-3-olate

ChemBase ID: 73731
Molecular Formular: C11H15N3O2
Molecular Mass: 221.2557
Monoisotopic Mass: 221.11642674
SMILES and InChIs

SMILES:
[N+]1(=C(N)C(N(C1c1ccccc1)O)(C)C)[O-]
Canonical SMILES:
ON1C(c2ccccc2)[N+](=C(C1(C)C)N)[O-]
InChI:
InChI=1S/C11H15N3O2/c1-11(2)10(12)13(15)9(14(11)16)8-6-4-3-5-7-8/h3-7,9,16H,12H2,1-2H3
InChIKey:
RZSCVUDLXDGXGQ-UHFFFAOYSA-N

Cite this record

CBID:73731 http://www.chembase.cn/molecule-73731.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-1-hydroxy-5,5-dimethyl-2-phenyl-2,5-dihydro-1H-imidazol-3-ium-3-olate
IUPAC Traditional name
5-amino-3-hydroxy-4,4-dimethyl-2-phenyl-2H-imidazol-1-ium-1-olate
Synonyms
4-Amino-5,5-dimethyl-1-hydroxy-2-phenylimidazol-3-ine-3-oxide
MDL Number
MFCD00480393
PubChem SID
162038650
PubChem CID
2735323

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR01851 external link Add to cart Please log in.
Data Source Data ID
PubChem 2735323 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.703057  H Acceptors
H Donor LogD (pH = 5.5) 0.9534149 
LogD (pH = 7.4) 0.95341545  Log P 0.95341545 
Molar Refractivity 61.4862 cm3 Polarizability 23.300951 Å3
Polar Surface Area 78.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
208-210°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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