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261623-50-1 molecular structure
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(E)-N'-hydroxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethenimidamide

ChemBase ID: 297541
Molecular Formular: C13H20N4O2
Molecular Mass: 264.3235
Monoisotopic Mass: 264.1586259
SMILES and InChIs

SMILES:
COc1ccccc1N1CCN(CC1)C/C(=N\O)/N
Canonical SMILES:
O/N=C(\CN1CCN(CC1)c1ccccc1OC)/N
InChI:
InChI=1S/C13H20N4O2/c1-19-12-5-3-2-4-11(12)17-8-6-16(7-9-17)10-13(14)15-18/h2-5,18H,6-10H2,1H3,(H2,14,15)
InChIKey:
FQCMHGPDEIGAMC-UHFFFAOYSA-N

Cite this record

CBID:297541 http://www.chembase.cn/molecule-297541.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-N'-hydroxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethenimidamide
IUPAC Traditional name
(E)-N'-hydroxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethenimidamide
Synonyms
N-Hydroxy-4-(2-methoxyphenyl)-1-piperazineacetamidine
N-Hydroxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanimidamide
4-(2-Methoxyphenyl)-1-piperazineacetamidoxime
N-羟基-2-[4-(甲氧基苯)哌嗪-1-基]乙脒
CAS Number
261623-50-1
MDL Number
MFCD08060956
PubChem SID
180683072
PubChem CID
5703702

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 5703702 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.589013  H Acceptors
H Donor LogD (pH = 5.5) 0.09267248 
LogD (pH = 7.4) 0.4994179  Log P 0.5084251 
Molar Refractivity 74.8505 cm3 Polarizability 28.39563 Å3
Polar Surface Area 74.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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