| CAS Number | 2096338-93-9 |
| Catalog Number | AG01FRI5(AGN-PC-3H5PN2) |
| Chemical Name | Boronic acid, B-[3-fluoro-5-[[(2-methylpropyl)amino]carbonyl]phenyl]- |
| IUPAC Name | [3-fluoro-5-(2-methylpropylcarbamoyl)phenyl]boronic acid |
| InChI | InChI=1S/C11H15BFNO3/c1-7(2)6-14-11(15)8-3-9(12(16)17)5-10(13)4-8/h3-5,7,16-17H,6H2,1-2H3,(H,14,15) |
| InChI Key | VCHBPOMUCMYGCC-UHFFFAOYSA-N |
| MDL Number | MFCD20265370 |
| Molecular Formula | C11H15BFNO3 |
| Molecular Weight | 239.0511 |
| SMILES | O=C(C1=CC(F)=CC(B(O)O)=C1)NCC(C)C |
| Synonyms | 2096338-93-9,
ZINC169744417,
AS-72493,
{3-fluoro-5-[(2-methylpropyl)carbamoyl]phenyl}boronic acid,
3-Fluoro-5-(isobutylcarbamoyl)phenylboronic acid,
3-Fluoro-5-(isobutylcarbamoyl)benzeneboronic acid,
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| Complexity | 263 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 239.112902g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 239.05g/mol |
| Monoisotopic Mass | 239.112902g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 69.6Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number