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107445-21-6 molecular structure
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N-[1-(pyridin-4-yl)ethylidene]hydroxylamine

ChemBase ID: 44149
Molecular Formular: C7H8N2O
Molecular Mass: 136.15122
Monoisotopic Mass: 136.06366289
SMILES and InChIs

SMILES:
C(=N\O)(/c1ccncc1)\C
Canonical SMILES:
O/N=C(/c1ccncc1)\C
InChI:
InChI=1S/C7H8N2O/c1-6(9-10)7-2-4-8-5-3-7/h2-5,10H,1H3/b9-6+
InChIKey:
OZJWWTXSMXGPMI-RMKNXTFCSA-N

Cite this record

CBID:44149 http://www.chembase.cn/molecule-44149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[1-(pyridin-4-yl)ethylidene]hydroxylamine
(E)-N-[1-(pyridin-4-yl)ethylidene]hydroxylamine
IUPAC Traditional name
N-[1-(pyridin-4-yl)ethylidene]hydroxylamine
(E)-N-[1-(pyridin-4-yl)ethylidene]hydroxylamine
Synonyms
1-(4-pyridyl)ethan-1-one oxime
1-(4-Pyridinyl)-1-ethanone oxime
CAS Number
107445-21-6
MDL Number
MFCD00180593
MFCD00185708
PubChem SID
162048912
PubChem CID
5356640

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5356640 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.462254  H Acceptors
H Donor LogD (pH = 5.5) 0.3121947 
LogD (pH = 7.4) 0.32218897  Log P 0.32270068 
Molar Refractivity 38.1256 cm3 Polarizability 14.518113 Å3
Polar Surface Area 45.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
156 - 157 °C expand Show data source
156-157°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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