| CAS Number | 150173-72-1 |
| Catalog Number | AG019EJE(AGN-PC-0Q4CRC) |
| Chemical Name | BDP 558/568 carboxylic acid |
| IUPAC Name | 3-(2,2-difluoro-12-thiophen-2-yl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-4-yl)propanoic acid |
| InChI | InChI=1S/C16H14BF2N2O2S/c18-17(19)20-11(6-8-16(22)23)3-4-12(20)10-13-5-7-14(21(13)17)15-2-1-9-24-15/h1-5,7,9-10,14H,6,8H2,(H,22,23)/q-1 |
| InChI Key | AQRXTSIFUROMPR-UHFFFAOYSA-N |
| MDL Number | MFCD31580088 |
| Molecular Formula | C16H12BF2N2O2S |
| Molecular Weight | 346.1594 |
| SMILES | [H+].O=C([O-])CCC1=CC=C2C=C3C=CC(C=4SC=CC4)=[N]3[B+3]([F-])([F-])[N-]21 |
| Synonyms | 150173-72-1,
BDP 558/568 carboxylic acid,
|
| Complexity | 601 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 347.08371g/mol |
| Formal Charge | -1 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 347.2g/mol |
| Monoisotopic Mass | 347.08371g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 73.7Ų |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
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