| CAS Number | 114431-72-0 |
| Catalog Number | AG0096JZ(AGN-PC-0P68BA) |
| Chemical Name | 4-[(2E)-3-(Dimethylamino)-1-oxo-2-propen-1-yl]benzoic acid methyl ester |
| IUPAC Name | methyl 4-[3-(dimethylamino)prop-2-enoyl]benzoate |
| InChI | InChI=1S/C13H15NO3/c1-14(2)9-8-12(15)10-4-6-11(7-5-10)13(16)17-3/h4-9H,1-3H3 |
| InChI Key | LRDCVLADWWVIHL-UHFFFAOYSA-N |
| MDL Number | MFCD09908108 |
| Molecular Formula | C13H15NO3 |
| Molecular Weight | 233.2631 |
| SMILES | COC(C1=CC=C(C=C1)C(C=CN(C)C)=O)=O |
| Synonyms | (E)-methyl 4-(3-(dimethylamino)acryloyl)benzoate,
114431-72-0,
DTXSID50697186,
LRDCVLADWWVIHL-UHFFFAOYSA-N,
AKOS030230770,
AN-33317,
methyl 4-(3-dimethylamino-acryloyl)-benzoate,
Methyl 4-[3-(dimethylamino)acryloyl]benzoate,
(E)-methyl4-(3-(dimethylamino)acryloyl)benzoate,
4-(3-Dimethylamino-acryloyl)-benzoic acid methyl ester,
methyl 4-[3-(dimethylamino)prop-2-enoyl]benzoate,
A2332,
4-(3-dimethylamino-acryloyl)benzoic acid methyl ester,
701215-21-6,
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| Complexity | 302 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 233.105g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 233.267g/mol |
| Monoisotopic Mass | 233.105g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 46.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 1.8 |
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Certificate of Analysis
Lot Number