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944709-71-1 molecular structure
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2-(dimethylamino)-4-iodopyridine-3-carbaldehyde

ChemBase ID: 64270
Molecular Formular: C8H9IN2O
Molecular Mass: 276.07433
Monoisotopic Mass: 275.97596092
SMILES and InChIs

SMILES:
c1(c(nccc1I)N(C)C)C=O
Canonical SMILES:
O=Cc1c(I)ccnc1N(C)C
InChI:
InChI=1S/C8H9IN2O/c1-11(2)8-6(5-12)7(9)3-4-10-8/h3-5H,1-2H3
InChIKey:
BFSSIZXXDZOAQZ-UHFFFAOYSA-N

Cite this record

CBID:64270 http://www.chembase.cn/molecule-64270.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(dimethylamino)-4-iodopyridine-3-carbaldehyde
IUPAC Traditional name
2-(dimethylamino)-4-iodopyridine-3-carbaldehyde
Synonyms
2-(Dimethylamino)-4-iodopyridine-3-carboxaldehyde
2-(Dimethylamino)-4-iodonicotinaldehyde
2-(N,N-Dimethylamino)-3-formyl-4-iodopyridine
CAS Number
944709-71-1
MDL Number
MFCD09702016
PubChem SID
162030009
PubChem CID
26370250

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26370250 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0706115  LogD (pH = 7.4) 2.0991445 
Log P 2.0995216  Molar Refractivity 58.5897 cm3
Polarizability 21.398518 Å3 Polar Surface Area 33.2 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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