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42956-75-2 molecular structure
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(Z)-N'-hydroxy-2,2-dimethylpropimidamide

ChemBase ID: 44402
Molecular Formular: C5H12N2O
Molecular Mass: 116.16158
Monoisotopic Mass: 116.09496301
SMILES and InChIs

SMILES:
C(=N\O)(/C(C)(C)C)\N
Canonical SMILES:
O/N=C(/C(C)(C)C)\N
InChI:
InChI=1S/C5H12N2O/c1-5(2,3)4(6)7-8/h8H,1-3H3,(H2,6,7)
InChIKey:
CVOGFMYWFRFWEQ-UHFFFAOYSA-N

Cite this record

CBID:44402 http://www.chembase.cn/molecule-44402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(Z)-N'-hydroxy-2,2-dimethylpropimidamide
IUPAC Traditional name
(Z)-N'-hydroxy-2,2-dimethylpropimidamide
Synonyms
N'-Hydroxy-2,2-dimethylpropanimidamide
CAS Number
42956-75-2
MDL Number
MFCD03426250
PubChem SID
162049165
PubChem CID
9582836

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9582836 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.1578245  H Acceptors
H Donor LogD (pH = 5.5) 0.20548461 
LogD (pH = 7.4) 0.81811386  Log P 0.8358945 
Molar Refractivity 32.1121 cm3 Polarizability 12.503296 Å3
Polar Surface Area 58.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113 - 115 °C expand Show data source
113-115°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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