| CAS Number | 1325206-78-7 |
| Catalog Number | AG01FFY6(AGN-PC-3H4AI1) |
| Chemical Name | Methyl 2-((4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)amino)benzoate |
| IUPAC Name | methyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]benzoate |
| InChI | InChI=1S/C21H26BNO4/c1-20(2)21(3,4)27-22(26-20)16-12-10-15(11-13-16)14-23-18-9-7-6-8-17(18)19(24)25-5/h6-13,23H,14H2,1-5H3 |
| InChI Key | XPZGMGASWMQGPB-UHFFFAOYSA-N |
| MDL Number | MFCD31916464 |
| Molecular Formula | C21H26BNO4 |
| Molecular Weight | 367.2464 |
| SMILES | O=C(OC)C1=CC=CC=C1NCC2=CC=C(B3OC(C)(C)C(C)(C)O3)C=C2 |
| Synonyms | 1325206-78-7,
SCHEMBL9985580,
AS-55501,
Methyl 2-((4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)amino)benzoate,
methyl 2-({[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}amino)benzoate,
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| Complexity | 500 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 367.195g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 367.252g/mol |
| Monoisotopic Mass | 367.195g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 56.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
Lot Number