| CAS Number | 638213-98-6 |
| Catalog Number | AG01EO7M(AGN-PC-0TA5NR) |
| Chemical Name | AGL-2263 |
| IUPAC Name | (E)-2-(3,4-dihydroxybenzoyl)-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile |
| InChI | InChI=1S/C17H10N2O5/c18-8-11(16(22)10-2-3-13(20)14(21)7-10)5-9-1-4-15-12(6-9)19-17(23)24-15/h1-7,20-21H,(H,19,23)/b11-5+ |
| InChI Key | IUGRBTCJEYEDIY-VZUCSPMQSA-N |
| MDL Number | MFCD09037520 |
| Molecular Formula | C17H10N2O5 |
| Molecular Weight | 322.2717 |
| SMILES | OC1=CC=C(C(/C(C#N)=C/C2=CC=C(OC(N3[H])=O)C3=C2)=O)C=C1O |
| Synonyms | AGL 2263,
AGL-2263,
AGL2263,
AGL-2263,
AGL 2263,
AG 2263,
SCHEMBL16971038,
SCHEMBL16971042,
HSCI1_000306,
ZINC14806360,
HY-112720,
CS-0062886,
638213-98-6,
CID9818584,
(Z)-2-(3,4-dihydroxybenzoyl)-3-(2-oxo-3H-benzooxazol-5-yl)prop-2-enenitrile,
|
| Complexity | 607 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 322.059g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 322.276g/mol |
| Monoisotopic Mass | 322.059g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 120A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number