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5373-87-5 molecular structure
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(E)-N'-hydroxy-4-methoxybenzene-1-carboximidamide

ChemBase ID: 258639
Molecular Formular: C8H10N2O2
Molecular Mass: 166.1772
Monoisotopic Mass: 166.07422757
SMILES and InChIs

SMILES:
C(=N\O)(\c1ccc(cc1)OC)/N
Canonical SMILES:
COc1ccc(cc1)/C(=N\O)/N
InChI:
InChI=1S/C8H10N2O2/c1-12-7-4-2-6(3-5-7)8(9)10-11/h2-5,11H,1H3,(H2,9,10)
InChIKey:
WVALRFKCJCIVBR-UHFFFAOYSA-N

Cite this record

CBID:258639 http://www.chembase.cn/molecule-258639.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-N'-hydroxy-4-methoxybenzene-1-carboximidamide
IUPAC Traditional name
(E)-N'-hydroxy-4-methoxybenzene-1-carboximidamide
Synonyms
N'-hydroxy-4-methoxybenzene-1-carboximidamide
4-(Hydroxymethyl)benzamidoxime
4-(羟基甲基)苄胺肟
CAS Number
5373-87-5
MDL Number
MFCD00816993
MFCD16658850
PubChem SID
164314549
PubChem CID
5374066

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5374066 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.909398  H Acceptors
H Donor LogD (pH = 5.5) 0.4947165 
LogD (pH = 7.4) 0.7269947  Log P 0.7328613 
Molar Refractivity 45.5434 cm3 Polarizability 17.236376 Å3
Polar Surface Area 67.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122 - 124°C expand Show data source
Hydrophobicity(logP)
0.943 expand Show data source
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
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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