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4720-72-3 molecular structure
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(Z)-N'-hydroxy-2H-1,3-benzodioxole-5-carboximidamide

ChemBase ID: 53843
Molecular Formular: C8H8N2O3
Molecular Mass: 180.16072
Monoisotopic Mass: 180.05349213
SMILES and InChIs

SMILES:
c12c(OCO1)cc(cc2)/C(=N/O)/N
Canonical SMILES:
O/N=C(/c1ccc2c(c1)OCO2)\N
InChI:
InChI=1S/C8H8N2O3/c9-8(10-11)5-1-2-6-7(3-5)13-4-12-6/h1-3,11H,4H2,(H2,9,10)
InChIKey:
GZXSHCHKXXMZQP-UHFFFAOYSA-N

Cite this record

CBID:53843 http://www.chembase.cn/molecule-53843.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(Z)-N'-hydroxy-2H-1,3-benzodioxole-5-carboximidamide
N'-hydroxy-2H-1,3-benzodioxole-5-carboximidamide
IUPAC Traditional name
(Z)-N'-hydroxy-2H-1,3-benzodioxole-5-carboximidamide
N'-hydroxy-2H-1,3-benzodioxole-5-carboximidamide
Synonyms
Benzo[1,3]dioxole-5-carboxamidoxime
N'-hydroxy-2H-1,3-benzodioxole-5-carboximidamide
CAS Number
4720-72-3
MDL Number
MFCD00119015
PubChem SID
162058606
PubChem CID
9583345

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9583345 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.159957  H Acceptors
H Donor LogD (pH = 5.5) 0.4090971 
LogD (pH = 7.4) 0.5036837  Log P 0.51376605 
Molar Refractivity 44.8471 cm3 Polarizability 17.235207 Å3
Polar Surface Area 77.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
164 - 166°C expand Show data source
Hydrophobicity(logP)
0.989 expand Show data source
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
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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