| CAS Number | 2096997-11-2 |
| Catalog Number | AG01EHLB |
| Chemical Name | 1-(2,5-Dimethoxyphenyl)-3-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea |
| IUPAC Name | 1-(2,5-dimethoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea |
| InChI | InChI=1S/C21H27BN2O5/c1-20(2)21(3,4)29-22(28-20)14-8-7-9-15(12-14)23-19(25)24-17-13-16(26-5)10-11-18(17)27-6/h7-13H,1-6H3,(H2,23,24,25) |
| InChI Key | VLBGHTBVSAUJSG-UHFFFAOYSA-N |
| MDL Number | MFCD20231485 |
| Molecular Formula | C21H27BN2O5 |
| Molecular Weight | 398.2605 |
| SMILES | O=C(NC1=CC=CC(B2OC(C)(C)C(C)(C)O2)=C1)NC3=CC(OC)=CC=C3OC |
| Synonyms | 1-(2,5-Dimethoxyphenyl)-3-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea,
2096997-11-2,
1-(2,5-Dimethoxyphenyl)-3-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea,
C21H27BN2O5,
MFCD20231485,
ZINC169955959,
V9998,
B-9675,
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| Complexity | 557 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 398.201g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 398.266g/mol |
| Monoisotopic Mass | 398.201g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 78A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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