| CAS Number | 1201643-08-4 |
| Catalog Number | AG00IMG6(AGN-PC-0WQULZ) |
| Chemical Name | BD140 [for Albumin binding assay] |
| IUPAC Name | 2,2-difluoro-6-methyl-4-[(E)-2-(4-propoxyphenyl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene |
| InChI | InChI=1S/C21H21BF2N2O/c1-3-13-27-20-10-7-17(8-11-20)6-9-19-14-16(2)21-15-18-5-4-12-25(18)22(23,24)26(19)21/h4-12,14-15H,3,13H2,1-2H3/b9-6+ |
| InChI Key | NDQRWYKJLFZGBK-RMKNXTFCSA-N |
| MDL Number | MFCD29472526 |
| Molecular Formula | C21H21BF2N2O |
| Molecular Weight | 366.2120 |
| SMILES | CC3=C2[N-](C(/C=C/C4=CC=C(OCCC)C=C4)=C3)[B+3]([F-])([F-])[N]1=CC=CC1=C2 |
| Synonyms | BD140 [for Albumin binding assay],
D4898,
4,4-Difluoro-1-methyl-3-(4-propoxystyryl)-4-bora-3a,4a-diaza-s-indacene,
1201643-08-4,
|
| Complexity | 680 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 366.171g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 366.219g/mol |
| Monoisotopic Mass | 366.171g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 17.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number