| CAS Number | 881877-45-8 |
| Catalog Number | AG00IF02(AGN-PC-0OLISK) |
| Chemical Name | 4-Hydroxy-5-phenyl-2-(phenylethynyl)-6H-1,3-oxazin-6-one |
| IUPAC Name | 4-hydroxy-5-phenyl-2-(2-phenylethynyl)-1,3-oxazin-6-one |
| InChI | InChI=1S/C18H11NO3/c20-17-16(14-9-5-2-6-10-14)18(21)22-15(19-17)12-11-13-7-3-1-4-8-13/h1-10,20H |
| InChI Key | JQVFQHUHVDYTMM-UHFFFAOYSA-N |
| MDL Number | MFCD26406746 |
| Molecular Formula | C18H11NO3 |
| Molecular Weight | 289.2848 |
| SMILES | OC1=C(C(=O)OC(=N1)C#CC1=CC=CC=C1)C1=CC=CC=C1 |
| Synonyms | 4-HYDROXY-5-PHENYL-2-(PHENYLETHYNYL)-6H-1,3-OXAZIN-6-ONE,
881877-45-8,
SCHEMBL17493225,
SCHEMBL17493230,
MFCD26406746,
ZINC95831071,
AKOS027332153,
AS-42161,
X-3644,
4-hydroxy-5-phenyl-2-phenylethynyl-6h-1,3-oxazin-6-one,
2-(Phenylethynyl)-4-hydroxy-5-phenyl-6H-1,3-oxazine-6-one,
|
| Complexity | 564 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 289.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 289.29g/mol |
| Monoisotopic Mass | 289.074g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 58.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number