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16348-49-5 molecular structure
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(E)-2-amino-N'-hydroxybenzene-1-carboximidamide

ChemBase ID: 297844
Molecular Formular: C7H9N3O
Molecular Mass: 151.16586
Monoisotopic Mass: 151.07456192
SMILES and InChIs

SMILES:
c1ccc(c(c1)/C(=N\O)/N)N
Canonical SMILES:
O/N=C(\c1ccccc1N)/N
InChI:
InChI=1S/C7H9N3O/c8-6-4-2-1-3-5(6)7(9)10-11/h1-4,11H,8H2,(H2,9,10)
InChIKey:
CFZHYRNQLHEHJS-UHFFFAOYSA-N

Cite this record

CBID:297844 http://www.chembase.cn/molecule-297844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-2-amino-N'-hydroxybenzene-1-carboximidamide
IUPAC Traditional name
(E)-2-amino-N'-hydroxybenzene-1-carboximidamide
Synonyms
2-Aminobenzamidoxime
2-氨基苄氨肟
CAS Number
16348-49-5
MDL Number
MFCD00492723
PubChem SID
180683375
PubChem CID
5880984

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 5880984 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.302484  H Acceptors
H Donor LogD (pH = 5.5) -0.14974532 
LogD (pH = 7.4) 0.05746933  Log P 0.06160661 
Molar Refractivity 43.7806 cm3 Polarizability 15.855465 Å3
Polar Surface Area 84.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
71-75°C 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
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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