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77402-03-0 molecular structure
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methyl 2-methoxy-2-(prop-2-enamido)acetate

ChemBase ID: 138161
Molecular Formular: C7H11NO4
Molecular Mass: 173.16654
Monoisotopic Mass: 173.06880784
SMILES and InChIs

SMILES:
COC(C(=O)OC)NC(=O)C=C
Canonical SMILES:
C=CC(=O)NC(C(=O)OC)OC
InChI:
InChI=1S/C7H11NO4/c1-4-5(9)8-6(11-2)7(10)12-3/h4,6H,1H2,2-3H3,(H,8,9)
InChIKey:
JMSTYCQEPRPFBF-UHFFFAOYSA-N

Cite this record

CBID:138161 http://www.chembase.cn/molecule-138161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-methoxy-2-(prop-2-enamido)acetate
IUPAC Traditional name
methyl 2-methoxy-2-(prop-2-enamido)acetate
Synonyms
Methyl 2-acrylamido-2-methoxyacetate
甲基2-丙烯酰胺基-2-甲氧基乙酸酯
CAS Number
77402-03-0
EC Number
401-890-7
MDL Number
MFCD00012207
PubChem SID
162232419
PubChem CID
156893

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
302686 external link Add to cart Please log in.
Data Source Data ID
PubChem 156893 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.469689  H Acceptors
H Donor LogD (pH = 5.5) -0.07205643 
LogD (pH = 7.4) -0.072087854  Log P -0.07205507 
Molar Refractivity 40.8136 cm3 Polarizability 16.161669 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
AI8967330 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
45-46-22-36 expand Show data source
Safety Statements
53-45 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H319-H340-H350 expand Show data source
GHS Precautionary statements
P201-P305 + P351 + P338-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C7H11NO4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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