662348
6-Bromo-2H-1,4-benzoxazin-3(4H)-one
97%
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About This Item
Empirical Formula (Hill Notation):
C8H6BrNO2
CAS Number:
Molecular Weight:
228.04
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352100
MDL number:
Assay:
97%
Form:
solid
InChI
1S/C8H6BrNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
SMILES string
Brc1ccc2OCC(=O)Nc2c1
InChI key
UQCFMEFQBSYDHY-UHFFFAOYSA-N
assay
97%
form
solid
mp
220-225 °C
functional group
bromo
Application
Building block used in the construction of pyrimidinyl substituted benzoxazinones, small molecule rennin inhibitors.
signalword
Warning
hcodes
Hazard Classifications
Acute Tox. 4 Oral - Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3
target_organs
Respiratory system
Storage Class
11 - Combustible Solids
wgk
WGK 2
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
dust mask type N95 (US), Eyeshields, Gloves
Regulatory Information
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Noel A Powell et al.
Bioorganic & medicinal chemistry, 15(17), 5912-5949 (2007-06-19)
We report the design and synthesis of a series of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as orally bioavailable small molecule inhibitors of renin. Compounds with a 2-methyl-2-aryl substitution pattern exhibit potent renin inhibition and good permeability, solubility, and metabolic stability. Oral bioavailability was found
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