| CAS Number | 1087784-75-5 |
| Catalog Number | AG019NAP |
| Chemical Name | 3-(7-Bromo-3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)propanoic acid |
| IUPAC Name | 3-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)propanoic acid |
| InChI | InChI=1S/C11H10BrNO4/c12-7-1-2-8-9(5-7)17-6-10(14)13(8)4-3-11(15)16/h1-2,5H,3-4,6H2,(H,15,16) |
| InChI Key | IWEVEABQPMVYFG-UHFFFAOYSA-N |
| MDL Number | MFCD11505521 |
| Molecular Formula | C11H10BrNO4 |
| Molecular Weight | 300.1054 |
| SMILES | OC(CCN1C2=C(C=C(C=C2)Br)OCC1=O)=O |
| Synonyms | 1087784-75-5,
3-(7-bromo-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoic acid,
3-(7-bromo-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoic acid,
3-(7-Bromo-3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)propanoic acid,
AC1Q75KB,
CTK7J3999,
ZINC32627736,
AKOS023501525,
MCULE-8494329780,
NE42078,
EN300-39827,
AB01000443-01,
Z415636532,
|
| Complexity | 323 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 298.979g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 300.108g/mol |
| Monoisotopic Mass | 298.979g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 66.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number