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126062-22-4 | 1H-2-Benzopyran-1-one, 7-amino-3-(2-bromoethoxy)-4-chloro-
CAS No: 126062-22-4 Catalog No: AG000QXA MDL No:
Product Description
Catalog Number:
AG000QXA
Chemical Name:
1H-2-Benzopyran-1-one, 7-amino-3-(2-bromoethoxy)-4-chloro-
CAS Number:
126062-22-4
Molecular Formula:
C11H9BrClNO3
Molecular Weight:
318.5511
IUPAC Name:
7-amino-3-(2-bromoethoxy)-4-chloroisochromen-1-one
InChI:
InChI=1S/C11H9BrClNO3/c12-3-4-16-11-9(13)7-2-1-6(14)5-8(7)10(15)17-11/h1-2,5H,3-4,14H2
InChI Key:
BROYONYUMXAAPY-UHFFFAOYSA-N
SMILES:
BrCCOc1oc(=O)c2c(c1Cl)ccc(c2)N
Properties
Complexity:
348
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.945g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
318.551g/mol
Monoisotopic Mass:
316.945g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
61.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| A neutral diphosphate mimic crosslinks the active site of human O-GlcNAc transferase. | Nature chemical biology 20120101 |
| Isocoumarin-based inhibitors of pancreatic cholesterol esterase. | Bioorganic & medicinal chemistry 20080501 |
| Synthesis of new 3-alkoxy-7-amino-4-chloro-isocoumarin derivatives as new beta-amyloid peptide production inhibitors and their activities on various classes of protease. | Bioorganic & medicinal chemistry 20030717 |
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