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123158-31-6 | 2-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo-6-(trifluoromethyl)-, methyl ester
CAS No: 123158-31-6 Catalog No: AG000K30 MDL No:MFCD00278339
Product Description
Catalog Number:
AG000K30
Chemical Name:
2-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo-6-(trifluoromethyl)-, methyl ester
CAS Number:
123158-31-6
Molecular Formula:
C12H8F3NO3
Molecular Weight:
271.1920
MDL Number:
MFCD00278339
IUPAC Name:
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-2-carboxylate
InChI:
InChI=1S/C12H8F3NO3/c1-19-11(18)9-5-10(17)7-4-6(12(13,14)15)2-3-8(7)16-9/h2-5H,1H3,(H,16,17)
InChI Key:
MXGPEAHFOPWZAV-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(=O)c2c([nH]1)ccc(c2)C(F)(F)F
Properties
Complexity:
430
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.046g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
271.195g/mol
Monoisotopic Mass:
271.046g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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