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1198401-58-9 molecular structure
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methyl 3-(2-chloro-5-methylpyridin-3-yl)prop-2-enoate

ChemBase ID: 50572
Molecular Formular: C10H10ClNO2
Molecular Mass: 211.6449
Monoisotopic Mass: 211.04000625
SMILES and InChIs

SMILES:
c1(cnc(c(c1)/C=C/C(=O)OC)Cl)C
Canonical SMILES:
COC(=O)/C=C/c1cc(C)cnc1Cl
InChI:
InChI=1S/C10H10ClNO2/c1-7-5-8(10(11)12-6-7)3-4-9(13)14-2/h3-6H,1-2H3/b4-3+
InChIKey:
KNMMNFCPGOFVTG-ONEGZZNKSA-N

Cite this record

CBID:50572 http://www.chembase.cn/molecule-50572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(2-chloro-5-methylpyridin-3-yl)prop-2-enoate
methyl (2E)-3-(2-chloro-5-methylpyridin-3-yl)prop-2-enoate
IUPAC Traditional name
methyl 3-(2-chloro-5-methylpyridin-3-yl)prop-2-enoate
methyl (2E)-3-(2-chloro-5-methylpyridin-3-yl)prop-2-enoate
Synonyms
(E)-Methyl 3-(2-chloro-5-methylpyridin-3-yl)acrylate
(E)-Methyl 3-(2-chloro-5-methylpyridin-3-yl)-acrylate
(E)-Methyl 3-(2-chloro-5-methylpyridin-3-yl)acrylate
CAS Number
1198401-58-9
MDL Number
MFCD13563056
PubChem SID
162055335
PubChem CID
44517075

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.635249  LogD (pH = 7.4) 2.635284 
Log P 2.6352844  Molar Refractivity 56.5794 cm3
Polarizability 21.112768 Å3 Polar Surface Area 39.19 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)
C10H10ClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000760 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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