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453566-08-0 molecular structure
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(E)-N'-hydroxy-3,5-dimethoxybenzene-1-carboximidamide

ChemBase ID: 40119
Molecular Formular: C9H12N2O3
Molecular Mass: 196.20318
Monoisotopic Mass: 196.08479225
SMILES and InChIs

SMILES:
c1(/C(=N\O)/N)cc(cc(c1)OC)OC
Canonical SMILES:
COc1cc(cc(c1)OC)/C(=N\O)/N
InChI:
InChI=1S/C9H12N2O3/c1-13-7-3-6(9(10)11-12)4-8(5-7)14-2/h3-5,12H,1-2H3,(H2,10,11)
InChIKey:
OPLPZCZTKUUMGF-UHFFFAOYSA-N

Cite this record

CBID:40119 http://www.chembase.cn/molecule-40119.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-N'-hydroxy-3,5-dimethoxybenzene-1-carboximidamide
IUPAC Traditional name
(E)-N'-hydroxy-3,5-dimethoxybenzene-1-carboximidamide
Synonyms
N'-Hydroxy-3,5-dimethoxybenzenecarboximidamide
CAS Number
453566-08-0
453566-08-0,1021326-58-8
MDL Number
MFCD00507833
PubChem SID
162044882
PubChem CID
5869436

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5869436 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.993148  H Acceptors
H Donor LogD (pH = 5.5) 0.54457664 
LogD (pH = 7.4) 0.5634373  Log P 0.57519 
Molar Refractivity 52.0066 cm3 Polarizability 19.777943 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
142 - 145 °C expand Show data source
142-145°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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