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878441-48-6 | 3-(5-Methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo-[1,5-a]pyrimidin-6-yl)-propionic acid
CAS No: 878441-48-6 Catalog No: AG004GZE MDL No:MFCD07186562
Product Description
Catalog Number:
AG004GZE
Chemical Name:
3-(5-Methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo-[1,5-a]pyrimidin-6-yl)-propionic acid
CAS Number:
878441-48-6
Molecular Formula:
C9H10N4O3
Molecular Weight:
222.2007
MDL Number:
MFCD07186562
IUPAC Name:
3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
InChI:
InChI=1S/C9H10N4O3/c1-5-6(2-3-7(14)15)8(16)13-9(12-5)10-4-11-13/h4H,2-3H2,1H3,(H,14,15)(H,10,11,12)
InChI Key:
MMSLJBLQCQNPAU-UHFFFAOYSA-N
SMILES:
Cc1nc2nc[nH]n2c(=O)c1CCC(=O)O
Properties
Complexity:
450
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.075g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
222.204g/mol
Monoisotopic Mass:
222.075g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
94.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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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