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1203498-97-8 molecular structure
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2-chloro-5-methyl-3-(prop-2-en-1-yl)pyridine

ChemBase ID: 50567
Molecular Formular: C9H10ClN
Molecular Mass: 167.6354
Monoisotopic Mass: 167.05017701
SMILES and InChIs

SMILES:
c1(cnc(c(c1)CC=C)Cl)C
Canonical SMILES:
Cc1cc(CC=C)c(nc1)Cl
InChI:
InChI=1S/C9H10ClN/c1-3-4-8-5-7(2)6-11-9(8)10/h3,5-6H,1,4H2,2H3
InChIKey:
HGOYMTJUNQBUOW-UHFFFAOYSA-N

Cite this record

CBID:50567 http://www.chembase.cn/molecule-50567.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-methyl-3-(prop-2-en-1-yl)pyridine
IUPAC Traditional name
2-chloro-5-methyl-3-(prop-2-en-1-yl)pyridine
Synonyms
3-Allyl-2-chloro-5-methylpyridine
3-Allyl-2-chloro-5-methylpyridine
CAS Number
1203498-97-8
MDL Number
MFCD13563051
PubChem SID
162055330
PubChem CID
46318113

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1917546  LogD (pH = 7.4) 3.191787 
Log P 3.1917875  Molar Refractivity 49.0957 cm3
Polarizability 18.399216 Å3 Polar Surface Area 12.89 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)
C9H10ClN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000755 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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