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1186405-17-3 molecular structure
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[5-(benzyloxy)-6-chloro-4-iodopyridin-2-yl]methanol

ChemBase ID: 45027
Molecular Formular: C13H11ClINO2
Molecular Mass: 375.58941
Monoisotopic Mass: 374.95230428
SMILES and InChIs

SMILES:
c1(c(nc(cc1I)CO)Cl)OCc1ccccc1
Canonical SMILES:
OCc1cc(I)c(c(n1)Cl)OCc1ccccc1
InChI:
InChI=1S/C13H11ClINO2/c14-13-12(11(15)6-10(7-17)16-13)18-8-9-4-2-1-3-5-9/h1-6,17H,7-8H2
InChIKey:
ARAADPSBHNGSLJ-UHFFFAOYSA-N

Cite this record

CBID:45027 http://www.chembase.cn/molecule-45027.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(benzyloxy)-6-chloro-4-iodopyridin-2-yl]methanol
IUPAC Traditional name
[5-(benzyloxy)-6-chloro-4-iodopyridin-2-yl]methanol
Synonyms
[5-(Benzyloxy)-6-chloro-4-iodo-2-pyridinyl]-methanol
[5-(benzyloxy)-6-chloro-4-iodo-2-pyridinyl]methanol
[5-(Benzyloxy)-6-chloro-4-iodopyridin-2-yl]methanol
3-(Benzyloxy)-2-chloro-6-(hydroxymethyl)-4-iodopyridine
CAS Number
1186405-17-3
MDL Number
MFCD12827828
PubChem SID
162049790
PubChem CID
45588355

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588355 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.14181  H Acceptors
H Donor LogD (pH = 5.5) 3.3896632 
LogD (pH = 7.4) 3.3896637  Log P 3.3896637 
Molar Refractivity 80.4992 cm3 Polarizability 31.150972 Å3
Polar Surface Area 42.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122 - 124 °C expand Show data source
122-124°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold/Light Sensitive 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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