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1009378-93-1 molecular structure
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methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate

ChemBase ID: 65990
Molecular Formular: C9H7IN2O2
Molecular Mass: 302.06855
Monoisotopic Mass: 301.95522547
SMILES and InChIs

SMILES:
n12c(ncc1I)cc(cc2)C(=O)OC
Canonical SMILES:
COC(=O)c1ccn2c(c1)ncc2I
InChI:
InChI=1S/C9H7IN2O2/c1-14-9(13)6-2-3-12-7(10)5-11-8(12)4-6/h2-5H,1H3
InChIKey:
HSKJTLBZTWHLIR-UHFFFAOYSA-N

Cite this record

CBID:65990 http://www.chembase.cn/molecule-65990.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-7-carboxylate
IUPAC Traditional name
methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate
Synonyms
Methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate
CAS Number
1009378-93-1
MDL Number
MFCD12400833
PubChem SID
162031729
PubChem CID
57497695

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 57497695 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8574395  LogD (pH = 7.4) 1.9955983 
Log P 1.997735  Molar Refractivity 59.6231 cm3
Polarizability 23.10224 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
209 - 211°C expand Show data source
218 - 219 °C expand Show data source
218-219°C expand Show data source
Hydrophobicity(logP)
2.563 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
>97% expand Show data source
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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