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1136-75-0 | 3-Quinolinecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-, methyl ester
CAS No: 1136-75-0 Catalog No: AG000947 MDL No:
Product Description
Catalog Number:
AG000947
Chemical Name:
3-Quinolinecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-, methyl ester
CAS Number:
1136-75-0
Molecular Formula:
C11H11NO3
Molecular Weight:
205.2099
IUPAC Name:
methyl 4-oxo-2,3-dihydro-1H-quinoline-3-carboxylate
InChI:
InChI=1S/C11H11NO3/c1-15-11(14)8-6-12-9-5-3-2-4-7(9)10(8)13/h2-5,8,12H,6H2,1H3
InChI Key:
DYVLGTBJVDIEKC-UHFFFAOYSA-N
SMILES:
COC(=O)C1CNc2c(C1=O)cccc2
NSC Number:
105603
Properties
Complexity:
277
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
205.074g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
205.213g/mol
Monoisotopic Mass:
205.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
1
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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