| CAS Number | 168482-84-6 |
| Catalog Number | AG00APBR |
| Chemical Name | CALCEIN BLUE, AM |
| IUPAC Name | acetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino]acetate |
| InChI | InChI=1S/C21H23NO11/c1-12-6-18(26)33-21-15(12)4-5-17(25)16(21)7-22(8-19(27)31-10-29-13(2)23)9-20(28)32-11-30-14(3)24/h4-6,25H,7-11H2,1-3H3 |
| InChI Key | GSFJGCPBBHLSPH-UHFFFAOYSA-N |
| MDL Number | MFCD05662716 |
| Molecular Formula | C21H23NO11 |
| Molecular Weight | 465.4074 |
| SMILES | OC1=CC=C(C(C)=CC(O2)=O)C2=C1CN(CC(OCOC(C)=O)=O)CC(OCOC(C)=O)=O |
| Synonyms | CALCEIN BLUE, AM,
168482-84-6,
ZINC86864305,
FT-0623372,
|
| Complexity | 759 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 465.127g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 465.411g/mol |
| Monoisotopic Mass | 465.127g/mol |
| Rotatable Bond Count | 14 |
| Topological Polar Surface Area | 155A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number