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149771-17-5 | 5-Pyrimidinecarboxylic acid, 2-(methylthio)-4-(trifluoromethyl)-
CAS No: 149771-17-5 Catalog No: AG001M0L MDL No:MFCD10574974
Product Description
Catalog Number:
AG001M0L
Chemical Name:
5-Pyrimidinecarboxylic acid, 2-(methylthio)-4-(trifluoromethyl)-
CAS Number:
149771-17-5
Molecular Formula:
C7H5F3N2O2S
Molecular Weight:
238.1870
MDL Number:
MFCD10574974
IUPAC Name:
2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
InChI:
InChI=1S/C7H5F3N2O2S/c1-15-6-11-2-3(5(13)14)4(12-6)7(8,9)10/h2H,1H3,(H,13,14)
InChI Key:
ZKPUESBDOBYRQN-UHFFFAOYSA-N
SMILES:
CSc1ncc(c(n1)C(F)(F)F)C(=O)O
Properties
Complexity:
249
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.002g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
238.184g/mol
Monoisotopic Mass:
238.002g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
88.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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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