| CAS Number | 287384-28-5 |
| Catalog Number | AG019EJI(AGN-PC-0R4I05) |
| Chemical Name | BDP TMR carboxylic acid |
| IUPAC Name | 3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-5-yl]propanoic acid |
| InChI | InChI=1S/C21H22BF2N2O3/c1-13-18(9-11-21(27)28)14(2)25-20(13)12-16-6-10-19(26(16)22(25,23)24)15-4-7-17(29-3)8-5-15/h4-8,10,12,19H,9,11H2,1-3H3,(H,27,28)/q-1 |
| InChI Key | ISQBJIUYKIGKJP-UHFFFAOYSA-N |
| MDL Number | MFCD31580084 |
| Molecular Formula | C21H20BF2N2O3 |
| Molecular Weight | 398.2108 |
| SMILES | [H+].O=C([O-])CCC=1C(=C2C=C3C=CC(C=4C=CC(OC)=CC4)=[N]3[B+3]([F-])([F-])[N-]2C1C)C |
| Synonyms | 287384-28-5,
BDP TMR carboxylic acid,
|
| Complexity | 708 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 399.169154g/mol |
| Formal Charge | -1 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 399.2g/mol |
| Monoisotopic Mass | 399.169154g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 54.7Ų |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
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