| CAS Number | 20602-94-2 |
| Catalog Number | AG01DTFN(AGN-PC-0BL3DJ) |
| Chemical Name | 2-PROPENOIC ACID, 2-METHYL-, 2-(HEXAHYDRO-1H-AZEPIN-1-YL)ETHYL ESTER |
| IUPAC Name | 2-(azepan-1-yl)ethyl 2-methylprop-2-enoate |
| InChI | InChI=1S/C12H21NO2/c1-11(2)12(14)15-10-9-13-7-5-3-4-6-8-13/h1,3-10H2,2H3 |
| InChI Key | NDMILKJWVUBFFF-UHFFFAOYSA-N |
| MDL Number | MFCD27964329 |
| Molecular Formula | C12H21NO2 |
| Molecular Weight | 211.3006 |
| SMILES | CC(C(OCCN1CCCCCC1)=O)=C |
| Synonyms | 20602-94-2,
2-Propenoic acid, 2-methyl-, 2-(hexahydro-1H-azepin-1-yl)ethyl ester,
SCHEMBL881770,
2-Propenoicacid,2-methyl-,2-(hexahydro-1H-azepin-1-yl)ethylester,
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| Complexity | 218 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 211.157g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 211.305g/mol |
| Monoisotopic Mass | 211.157g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 29.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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