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460087-82-5 molecular structure
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methyl 3-iodoimidazo[1,2-a]pyridine-6-carboxylate

ChemBase ID: 41247
Molecular Formular: C9H7IN2O2
Molecular Mass: 302.06855
Monoisotopic Mass: 301.95522547
SMILES and InChIs

SMILES:
n12cc(ccc1ncc2I)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc2n(c1)c(I)cn2
InChI:
InChI=1S/C9H7IN2O2/c1-14-9(13)6-2-3-8-11-4-7(10)12(8)5-6/h2-5H,1H3
InChIKey:
BOMNUWULLKLFNL-UHFFFAOYSA-N

Cite this record

CBID:41247 http://www.chembase.cn/molecule-41247.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-iodoimidazo[1,2-a]pyridine-6-carboxylate
IUPAC Traditional name
methyl 3-iodoimidazo[1,2-a]pyridine-6-carboxylate
Synonyms
3-Iodo-6-(methoxycarbonyl)imidazo[1,2-a]pyridine
Methyl 3-iodoimidazo[1,2-a]pyridine-6-carboxylate
CAS Number
460087-82-5
MDL Number
MFCD07021385
PubChem SID
162046010
PubChem CID
16413170

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16413170 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8951205  LogD (pH = 7.4) 1.9962527 
Log P 1.997735  Molar Refractivity 59.6231 cm3
Polarizability 23.100725 Å3 Polar Surface Area 43.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
188 - 191 °C expand Show data source
188-191°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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