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1072139-91-3 molecular structure
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methyl (2E)-3-(2-amino-4-methoxypyridin-3-yl)prop-2-enoate

ChemBase ID: 32435
Molecular Formular: C10H12N2O3
Molecular Mass: 208.21388
Monoisotopic Mass: 208.08479225
SMILES and InChIs

SMILES:
c1cnc(c(c1OC)/C=C/C(=O)OC)N
Canonical SMILES:
COC(=O)/C=C/c1c(OC)ccnc1N
InChI:
InChI=1S/C10H12N2O3/c1-14-8-5-6-12-10(11)7(8)3-4-9(13)15-2/h3-6H,1-2H3,(H2,11,12)/b4-3+
InChIKey:
SESOIJQIRYUXGA-ONEGZZNKSA-N

Cite this record

CBID:32435 http://www.chembase.cn/molecule-32435.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2E)-3-(2-amino-4-methoxypyridin-3-yl)prop-2-enoate
methyl 3-(2-amino-4-methoxypyridin-3-yl)prop-2-enoate
IUPAC Traditional name
methyl (2E)-3-(2-amino-4-methoxypyridin-3-yl)prop-2-enoate
methyl 3-(2-amino-4-methoxypyridin-3-yl)prop-2-enoate
Synonyms
Methyl 3-(2-amino-4-methoxypyridin-3-yl)acrylate
Methyl 3-(2-amino-4-methoxypyridin-3-yl)acrylate
CAS Number
1072139-91-3
MDL Number
MFCD11052832
PubChem SID
160995742
PubChem CID
45361727

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45361727 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5498987  LogD (pH = 7.4) 0.22622386 
Log P 0.90550154  Molar Refractivity 57.1492 cm3
Polarizability 21.078388 Å3 Polar Surface Area 74.44 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
Empirical Formula (Hill Notation)
C10H12N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000437 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

INTERNET

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