4-Quinolinecarboxyl...

4-Quinolinecarboxylicacid, 2-(3-pyridinyl)-, ethyl ester(CAS No. 5471-13-6)

4-Quinolinecarboxylicacid, 2-(3-pyridinyl)-, ethyl ester(CAS No. 5471-13-6)

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4-Quinolinecarboxylicacid, 2-(3-pyridinyl)-, ethyl ester 5471-13-6 98%

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  • Appearance:Solid
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Details:

【Name】
4-Quinolinecarboxylicacid, 2-(3-pyridinyl)-, ethyl ester
【Iupac name】
ethyl 2-pyridin-3-ylquinoline-4-carboxylate
【CAS Registry number】
5471-13-6
【Synonyms】
Cinchoninicacid, 2-(3-pyridyl)-, ethyl ester (5CI)
NSC 26085
【Molecular Formula】
C17H14 N2 O2 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C17H14N2O2/c1-2-21-17(20)14-10-16(12-6-5-9-18-11-12)19-15-8-4-3-7-13(14)15/h3-11H,2H2,1H3
【Canonical SMILES】
CCOC(=O)C1=CC(=NC2=CC=CC=C21)C3=CN=CC=C3
【MOL File】
5471-13-6.mol
Chemical and Physical Properties
【Density】
1.211g/cm3
【Boiling Point】
460.7°Cat760mmHg
【Refractive Index】
1.625
【Flash Point】
232.4°C
【Computed Properties】
Molecular Weight:278.30526 [g/mol]
Molecular Formula:C17H14N2O2
XLogP3-AA:3
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:4
Exact Mass:278.105528
MonoIsotopic Mass:278.105528
Topological Polar Surface Area:52.1
Heavy Atom Count:21
Formal Charge:0
Complexity:361
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Ring Count:3
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:43

 

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