| CAS Number | 874460-04-5 |
| Catalog Number | AG01FNMD(AGN-PC-3H4BFI) |
| Chemical Name | B-[4-[[(2-thienylmethyl)amino]carbonyl]phenyl]Boronic acid |
| IUPAC Name | [4-(thiophen-2-ylmethylcarbamoyl)phenyl]boronic acid |
| InChI | InChI=1S/C12H12BNO3S/c15-12(14-8-11-2-1-7-18-11)9-3-5-10(6-4-9)13(16)17/h1-7,16-17H,8H2,(H,14,15) |
| InChI Key | NOPRZKVMGDJBDW-UHFFFAOYSA-N |
| MDL Number | MFCD31648846 |
| Molecular Formula | C12H12BNO3S |
| Molecular Weight | 261.1046 |
| SMILES | O=C(C1=CC=C(B(O)O)C=C1)NCC2=CC=CS2 |
| Synonyms | AS-70526,
(4-{[(thiophen-2-yl)methyl]carbamoyl}phenyl)boronic acid,
874460-04-5,
|
| Complexity | 283 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 261.063095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 261.11g/mol |
| Monoisotopic Mass | 261.063095g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 97.8Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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