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1171920-77-6 molecular structure
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3-methyl-6-(prop-2-en-1-yl)-3H-imidazo[4,5-b]pyridine

ChemBase ID: 44992
Molecular Formular: C10H11N3
Molecular Mass: 173.21444
Monoisotopic Mass: 173.09529737
SMILES and InChIs

SMILES:
c1(cnc2c(c1)ncn2C)CC=C
Canonical SMILES:
C=CCc1cnc2c(c1)ncn2C
InChI:
InChI=1S/C10H11N3/c1-3-4-8-5-9-10(11-6-8)13(2)7-12-9/h3,5-7H,1,4H2,2H3
InChIKey:
HAIHJGPDLSURFH-UHFFFAOYSA-N

Cite this record

CBID:44992 http://www.chembase.cn/molecule-44992.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-6-(prop-2-en-1-yl)-3H-imidazo[4,5-b]pyridine
IUPAC Traditional name
3-methyl-6-(prop-2-en-1-yl)imidazo[4,5-b]pyridine
Synonyms
6-Allyl-3-methyl-3H-imidazo[4,5-b]pyridine
6-Allyl-3-methyl-3H-imidazo[4,5-b]pyridine
CAS Number
1171920-77-6
MDL Number
MFCD12922811
PubChem SID
162049755
PubChem CID
46737960

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46737960 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7309933  LogD (pH = 7.4) 1.7315335 
Log P 1.7315404  Molar Refractivity 51.9482 cm3
Polarizability 20.146456 Å3 Polar Surface Area 30.71 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)
C10H11N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001228 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

INTERNET

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