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1186405-20-8 molecular structure
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(E)-N-({3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}methylidene)hydroxylamine

ChemBase ID: 44998
Molecular Formular: C8H8N4O
Molecular Mass: 176.17532
Monoisotopic Mass: 176.0698109
SMILES and InChIs

SMILES:
c1(cnc2c(c1)ncn2C)/C=N/O
Canonical SMILES:
O/N=C/c1cnc2c(c1)ncn2C
InChI:
InChI=1S/C8H8N4O/c1-12-5-10-7-2-6(4-11-13)3-9-8(7)12/h2-5,13H,1H3/b11-4+
InChIKey:
OMVHYSROYRLNAZ-NYYWCZLTSA-N

Cite this record

CBID:44998 http://www.chembase.cn/molecule-44998.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-N-({3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}methylidene)hydroxylamine
N-({3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}methylidene)hydroxylamine
IUPAC Traditional name
(E)-N-({3-methylimidazo[4,5-b]pyridin-6-yl}methylidene)hydroxylamine
N-({3-methylimidazo[4,5-b]pyridin-6-yl}methylidene)hydroxylamine
Synonyms
(E)-3-Methyl-3H-imidazo[4,5-b]pyridine-6-carbaldehyde oxime
(E)-3-Methyl-3H-imidazo[4,5-b]pyridine-6-carbaldehyde oxime
CAS Number
1186405-20-8
MDL Number
MFCD12922816
PubChem SID
162049761
PubChem CID
46737964

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46737964 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.517991  H Acceptors
H Donor LogD (pH = 5.5) 0.35412863 
LogD (pH = 7.4) 0.35461172  Log P 0.35495183 
Molar Refractivity 48.0666 cm3 Polarizability 18.111193 Å3
Polar Surface Area 63.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C8H8N4O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001234 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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