| CAS Number | 444188-88-9 |
| Catalog Number | AG00I8FC(AGN-PC-0WRA1T) |
| Chemical Name | 3,7-DIAZABICYCLO[4.1.0]HEPTANE-3-CARBOXYLIC ACID, PHENYLMETHYL ESTER |
| IUPAC Name | benzyl 3,7-diazabicyclo[4.1.0]heptane-3-carboxylate |
| InChI | InChI=1S/C13H16N2O2/c16-13(15-7-6-11-12(8-15)14-11)17-9-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2 |
| InChI Key | TXZYIWWGXYFCDA-UHFFFAOYSA-N |
| MDL Number | MFCD27988114 |
| Molecular Formula | C13H16N2O2 |
| Molecular Weight | 232.2783 |
| SMILES | O=C(N1CCC2C(C1)N2)OCc1ccccc1 |
| Synonyms | 444188-88-9,
benzyl 3,7-diazabicyclo[4.1.0]heptane-3-carboxylate,
3,7-Diazabicyclo[4.1.0]heptane-3-carboxylic acid, phenylmethyl ester,
SCHEMBL1220614,
TXZYIWWGXYFCDA-UHFFFAOYSA-N,
AKOS027254545,
SB22725,
benzyl cis-3,7-diaza-bicyclo[4.1.0]heptane-3-carboxylate,
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| Complexity | 289 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 232.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 232.283g/mol |
| Monoisotopic Mass | 232.121g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 51.5A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number