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1171920-68-5 molecular structure
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3-methyl-3H-imidazo[4,5-b]pyridine-6-carbaldehyde

ChemBase ID: 44986
Molecular Formular: C8H7N3O
Molecular Mass: 161.16068
Monoisotopic Mass: 161.05891186
SMILES and InChIs

SMILES:
c1(cnc2c(c1)ncn2C)C=O
Canonical SMILES:
O=Cc1cnc2c(c1)ncn2C
InChI:
InChI=1S/C8H7N3O/c1-11-5-10-7-2-6(4-12)3-9-8(7)11/h2-5H,1H3
InChIKey:
LHPXLICKZJFQEY-UHFFFAOYSA-N

Cite this record

CBID:44986 http://www.chembase.cn/molecule-44986.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-3H-imidazo[4,5-b]pyridine-6-carbaldehyde
IUPAC Traditional name
3-methylimidazo[4,5-b]pyridine-6-carbaldehyde
Synonyms
3-Methyl-3H-imidazo[4,5-b]pyridine-6-carbaldehyde
3-Methyl-3H-imidazo[4,5-b]pyridine-6-carbaldehyde
CAS Number
1171920-68-5
MDL Number
MFCD12401666
PubChem SID
162049749
PubChem CID
46737956

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46737956 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.3450138  LogD (pH = 7.4) 0.34546626 
Log P 0.34547204  Molar Refractivity 44.2449 cm3
Polarizability 16.753866 Å3 Polar Surface Area 47.78 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)
C8H7N3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001222 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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