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1261365-50-7 molecular structure
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5-chloro-3-(dimethoxymethyl)-2-methoxypyridine

ChemBase ID: 54540
Molecular Formular: C9H12ClNO3
Molecular Mass: 217.64948
Monoisotopic Mass: 217.05057093
SMILES and InChIs

SMILES:
c1c(cc(c(n1)OC)C(OC)OC)Cl
Canonical SMILES:
COC(c1cc(Cl)cnc1OC)OC
InChI:
InChI=1S/C9H12ClNO3/c1-12-8-7(9(13-2)14-3)4-6(10)5-11-8/h4-5,9H,1-3H3
InChIKey:
JGQLXELFERSKEH-UHFFFAOYSA-N

Cite this record

CBID:54540 http://www.chembase.cn/molecule-54540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-3-(dimethoxymethyl)-2-methoxypyridine
IUPAC Traditional name
5-chloro-3-(dimethoxymethyl)-2-methoxypyridine
Synonyms
5-Chloro-3-(dimethoxymethyl)-2-methoxypyridine
5-Chloro-3-(dimethoxymethyl)-2-methoxypyridine
CAS Number
1261365-50-7
MDL Number
MFCD18374108
PubChem SID
162059303
PubChem CID
50989170

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9510803  LogD (pH = 7.4) 1.9510835 
Log P 1.9510837  Molar Refractivity 52.8308 cm3
Polarizability 20.80837 Å3 Polar Surface Area 40.58 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)
C9H12ClNO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000186 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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