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100076-68-4 | 4H-3,1-Benzoxazin-4-one, 5-methyl-2-[(1-methylethyl)amino]-
CAS No: 100076-68-4 Catalog No: AG0000TS MDL No:
Product Description
Catalog Number:
AG0000TS
Chemical Name:
4H-3,1-Benzoxazin-4-one, 5-methyl-2-[(1-methylethyl)amino]-
CAS Number:
100076-68-4
Molecular Formula:
C12H14N2O2
Molecular Weight:
218.2518
IUPAC Name:
5-methyl-2-(propan-2-ylamino)-3,1-benzoxazin-4-one
InChI:
InChI=1S/C12H14N2O2/c1-7(2)13-12-14-9-6-4-5-8(3)10(9)11(15)16-12/h4-7H,1-3H3,(H,13,14)
InChI Key:
KYGGCZMWHBADHK-UHFFFAOYSA-N
SMILES:
CC(Nc1nc2cccc(c2c(=O)o1)C)C
Properties
Complexity:
312
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.106g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
218.256g/mol
Monoisotopic Mass:
218.106g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| 2-amino-4H-3,1-benzoxazin-4-ones as inhibitors of C1r serine protease. | Journal of medicinal chemistry 19980326 |
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