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29840-76-4 molecular structure
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2-iodopyridine-4-carboxamide

ChemBase ID: 296643
Molecular Formular: C6H5IN2O
Molecular Mass: 248.02117
Monoisotopic Mass: 247.94466079
SMILES and InChIs

SMILES:
c1cnc(cc1C(=O)N)I
Canonical SMILES:
Ic1nccc(c1)C(=O)N
InChI:
InChI=1S/C6H5IN2O/c7-5-3-4(6(8)10)1-2-9-5/h1-3H,(H2,8,10)
InChIKey:
FCYQOQFJMYHIAO-UHFFFAOYSA-N

Cite this record

CBID:296643 http://www.chembase.cn/molecule-296643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodopyridine-4-carboxamide
IUPAC Traditional name
2-iodopyridine-4-carboxamide
Synonyms
2-iodoisonicotinamide
2-Iodoisonicotinamide
2-Iodopyridine-4-carboxamide
2-碘吡啶-4-甲酰胺
CAS Number
29840-76-4
MDL Number
MFCD09971314
PubChem SID
180682174
PubChem CID
28065066

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 28065066 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.392482  H Acceptors
H Donor LogD (pH = 5.5) 0.56774414 
LogD (pH = 7.4) 0.56774616  Log P 0.5677458 
Molar Refractivity 46.0501 cm3 Polarizability 17.715292 Å3
Polar Surface Area 55.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
164-166°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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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