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885950-46-9 molecular structure
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methyl 5-iodo-6-oxo-1,6-dihydropyridine-3-carboxylate

ChemBase ID: 39925
Molecular Formular: C7H6INO3
Molecular Mass: 279.03191
Monoisotopic Mass: 278.93924106
SMILES and InChIs

SMILES:
c1(cc(c(=O)[nH]c1)I)C(=O)OC
Canonical SMILES:
COC(=O)c1c[nH]c(=O)c(c1)I
InChI:
InChI=1S/C7H6INO3/c1-12-7(11)4-2-5(8)6(10)9-3-4/h2-3H,1H3,(H,9,10)
InChIKey:
LHGAGXUKDZFFSF-UHFFFAOYSA-N

Cite this record

CBID:39925 http://www.chembase.cn/molecule-39925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-iodo-6-oxo-1,6-dihydropyridine-3-carboxylate
IUPAC Traditional name
methyl 5-iodo-6-oxo-1H-pyridine-3-carboxylate
Synonyms
Methyl 1,6-dihydro-5-iodo-6-oxopyridine-3-carboxylate
Methyl 1,6-dihydro-5-iodo-6-oxonicotinate
Methyl 5-iodo-6-oxo-1,6-dihydro-3-pyridinecarboxylate
CAS Number
885950-46-9
MDL Number
MFCD08276965
PubChem SID
161003232
PubChem CID
18525955

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.488027  H Acceptors
H Donor LogD (pH = 5.5) 0.8167891 
LogD (pH = 7.4) 0.8137011  Log P 0.8168286 
Molar Refractivity 52.1626 cm3 Polarizability 19.751818 Å3
Polar Surface Area 55.4 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
209-211°C expand Show data source
Storage Warning
Harmful/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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