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1203499-69-7 molecular structure
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2-chloro-3-(dimethoxymethyl)-5-methylpyridine

ChemBase ID: 50581
Molecular Formular: C9H12ClNO2
Molecular Mass: 201.65008
Monoisotopic Mass: 201.05565631
SMILES and InChIs

SMILES:
c1(cnc(c(c1)C(OC)OC)Cl)C
Canonical SMILES:
COC(c1cc(C)cnc1Cl)OC
InChI:
InChI=1S/C9H12ClNO2/c1-6-4-7(8(10)11-5-6)9(12-2)13-3/h4-5,9H,1-3H3
InChIKey:
ZBWZVOJYHCOLOO-UHFFFAOYSA-N

Cite this record

CBID:50581 http://www.chembase.cn/molecule-50581.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3-(dimethoxymethyl)-5-methylpyridine
IUPAC Traditional name
2-chloro-3-(dimethoxymethyl)-5-methylpyridine
Synonyms
2-Chloro-3-(dimethoxymethyl)-5-methylpyridine
2-Chloro-3-(dimethoxymethyl)-5-methylpyridine
CAS Number
1203499-69-7
MDL Number
MFCD13563062
PubChem SID
162055344
PubChem CID
46318125

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2478797  LogD (pH = 7.4) 2.2478957 
Log P 2.247896  Molar Refractivity 52.1566 cm3
Polarizability 20.064276 Å3 Polar Surface Area 31.35 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)
C9H12ClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000772 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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