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87031-30-9 | 3-tert-Butyl-1-methyl-2-pyrazolin-5-one, 98%
CAS No: 87031-30-9 Catalog No: AG003JWN MDL No:MFCD00051761
Product Description
Catalog Number:
AG003JWN
Chemical Name:
3-tert-Butyl-1-methyl-2-pyrazolin-5-one, 98%
CAS Number:
87031-30-9
Molecular Formula:
C8H14N2O
Molecular Weight:
154.2096
MDL Number:
MFCD00051761
IUPAC Name:
5-tert-butyl-2-methyl-4H-pyrazol-3-one
InChI:
InChI=1S/C8H14N2O/c1-8(2,3)6-5-7(11)10(4)9-6/h5H2,1-4H3
InChI Key:
QTLHXZDNJCSMMQ-UHFFFAOYSA-N
SMILES:
O=C1CC(=NN1C)C(C)(C)C
Properties
Complexity:
213
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
154.111g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
154.213g/mol
Monoisotopic Mass:
154.111g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
32.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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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