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Home Carboxys 4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazine-1-carboxylic acid

4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazine-1-carboxylic acid

CAS No.:
571155-01-6
Catalog Number:
AG00IA6X
Molecular Formula:
C12H12N2O3
Molecular Weight:
232.2353
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Product Description
Catalog Number:
AG00IA6X
Chemical Name:
4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazine-1-carboxylic acid
CAS Number:
571155-01-6
Molecular Formula:
C12H12N2O3
Molecular Weight:
232.2353
MDL Number:
MFCD03985196
IUPAC Name:
4-oxo-3-propan-2-ylphthalazine-1-carboxylic acid
InChI:
InChI=1S/C12H12N2O3/c1-7(2)14-11(15)9-6-4-3-5-8(9)10(13-14)12(16)17/h3-7H,1-2H3,(H,16,17)
InChI Key:
HIMMXXFRGQLXGJ-UHFFFAOYSA-N
SMILES:
OC(=O)c1nn(C(C)C)c(=O)c2c1cccc2
Properties
Complexity:
376  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.085g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
232.239g/mol
Monoisotopic Mass:
232.085g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
70A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties