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876715-59-2 | 2-Hydroxy-6-isobutylpyrimidine-4-carboxylic acid
CAS No: 876715-59-2 Catalog No: AG004KH5 MDL No:MFCD08436539
Product Description
Catalog Number:
AG004KH5
Chemical Name:
2-Hydroxy-6-isobutylpyrimidine-4-carboxylic acid
CAS Number:
876715-59-2
Molecular Formula:
C9H12N2O3
Molecular Weight:
196.2032
MDL Number:
MFCD08436539
IUPAC Name:
6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylic acid
InChI:
InChI=1S/C9H12N2O3/c1-5(2)3-6-4-7(8(12)13)11-9(14)10-6/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14)
InChI Key:
WDIFSCKLWBVBLR-UHFFFAOYSA-N
SMILES:
CC(Cc1nc(O)nc(c1)C(=O)O)C
Properties
Complexity:
329
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.085g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
196.206g/mol
Monoisotopic Mass:
196.085g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
78.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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