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1045855-66-0 molecular structure
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4-iodo-5-methoxypyridin-3-amine

ChemBase ID: 32458
Molecular Formular: C6H7IN2O
Molecular Mass: 250.03705
Monoisotopic Mass: 249.96031085
SMILES and InChIs

SMILES:
c1(cncc(c1I)N)OC
Canonical SMILES:
COc1cncc(c1I)N
InChI:
InChI=1S/C6H7IN2O/c1-10-5-3-9-2-4(8)6(5)7/h2-3H,8H2,1H3
InChIKey:
SCHIBSNVRCPAFQ-UHFFFAOYSA-N

Cite this record

CBID:32458 http://www.chembase.cn/molecule-32458.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-iodo-5-methoxypyridin-3-amine
IUPAC Traditional name
4-iodo-5-methoxypyridin-3-amine
Synonyms
4-Iodo-5-methoxypyridin-3-amine
4-Iodo-5-methoxypyridin-3-amine
CAS Number
1045855-66-0
MDL Number
MFCD11052847
PubChem SID
160995765
PubChem CID
45361742

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6833665  LogD (pH = 7.4) 0.69773364 
Log P 0.6979206  Molar Refractivity 48.4272 cm3
Polarizability 18.41638 Å3 Polar Surface Area 48.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C6H7IN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000461 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com
Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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