| CAS Number | 139088-83-8 |
| Catalog Number | AG019TFY(AGN-PC-02572Z) |
| Chemical Name | tert-butyl 2-[(1,3-dioxaindan-5-yl)amino]acetate |
| IUPAC Name | tert-butyl 2-(1,3-benzodioxol-5-ylamino)acetate |
| InChI | InChI=1S/C13H17NO4/c1-13(2,3)18-12(15)7-14-9-4-5-10-11(6-9)17-8-16-10/h4-6,14H,7-8H2,1-3H3 |
| InChI Key | CGTCHBQLRBQPCC-UHFFFAOYSA-N |
| MDL Number | MFCD12650997 |
| Molecular Formula | C13H17NO4 |
| Molecular Weight | 251.2784 |
| SMILES | CC(OC(CNC1=CC2=C(OCO2)C=C1)=O)(C)C |
| Synonyms | tert-butyl 2-[(2H-1,3-benzodioxol-5-yl)amino]acetate,
139088-83-8,
SCHEMBL9133241,
ZINC37390595,
AKOS009046513,
MCULE-2013373598,
NE15525,
tert-butyl 2-(2H-1,3-benzodioxol-5-ylamino)acetate,
Z1318147516,
|
| Complexity | 300 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 251.116g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 251.282g/mol |
| Monoisotopic Mass | 251.116g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 56.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
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Certificate of Analysis
Lot Number