5,8-dimethoxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid 5428-14-8

Details:

【Name】
5,8-dimethoxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
【CAS Registry number】
5428-14-8
【Synonyms】
5,8-dimethoxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
NSC12807
Maybridge1_002212
AC1L5D9Q
AC1Q6BA0
MLS000849808
HMS547M12
MolPort-002-893-146
HMS2793D09
BTB10064
AR-1G6427
NSC-12807
SMR000455826
5,8-dimethoxy-4-oxo-1H-quinoline-2-carboxylic acid
【Molecular Formula】
C12H11NO5 (Products with the same molecular formula)
【Molecular Weight】
249.2194
【Inchi】
InChI=1/C12H11NO5/c1-17-8-3-4-9(18-2)11-10(8)7(14)5-6(13-11)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)
【Canonical SMILES】
COC1=C2C(=O)C=C(NC2=C(C=C1)OC)C(=O)O
【MOL File】
5428-14-8.mol
Chemical and Physical Properties
【Density】
1.381g/cm3
【Boiling Point】
461.1°C at 760 mmHg
【Refractive Index】
1.591
【Flash Point】
232.6°C
【Computed Properties】
Molecular Weight:249.21944 [g/mol]
Molecular Formula:C12H11NO5
XLogP3-AA:1.2
H-Bond Donor:2
H-Bond Acceptor:6
Rotatable Bond Count:3
Tautomer Count:3
Exact Mass:249.063722
MonoIsotopic Mass:249.063722
Topological Polar Surface Area:84.9
Heavy Atom Count:18
Formal Charge:0
Complexity:392
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:5
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:4