6-Isoquinolineaceti...

6-Isoquinolineaceticacid, 2,3-dihydro-7-methyl-3-oxo-, ethyl ester(CAS No. 55329-69-6)

6-Isoquinolineaceticacid, 2,3-dihydro-7-methyl-3-oxo-, ethyl ester(CAS No. 55329-69-6)

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6-Isoquinolineaceticacid, 2,3-dihydro-7-methyl-3-oxo-, ethyl ester 55329-69-6 98%

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  • Appearance:Solid
  • Application:Organic Chemicals
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Details:

【Name】
6-Isoquinolineaceticacid, 2,3-dihydro-7-methyl-3-oxo-, ethyl ester
【Iupac name】
ethyl 2-(7-methyl-3-oxo-2H-isoquinolin-6-yl)acetate
【CAS Registry number】
55329-69-6
【Synonyms】
6-Carbethoxymethyl-3-hydroxy-7-methylisoquinoline
NSC 300565
【Molecular Formula】
C14H15 N O3 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C14H15NO3/c1-3-18-14(17)7-10-5-11-6-13(16)15-8-12(11)4-9(10)2/h4-6,8H,3,7H2,1-2H3,(H,15,16)
【Canonical SMILES】
CCOC(=O)CC1=CC2=CC(=O)NC=C2C=C1C
【MOL File】
55329-69-6.mol
Chemical and Physical Properties
【Density】
1.2g/cm3
【Boiling Point】
542.4°C at 760 mmHg
【Refractive Index】
1.576
【Flash Point】
281.8°C
【Computed Properties】
Molecular Weight:245.2738 [g/mol]
Molecular Formula:C14H15NO3
XLogP3-AA:0.2
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:4
Tautomer Count:20
Exact Mass:245.105193
MonoIsotopic Mass:245.105193
Topological Polar Surface Area:55.4
Heavy Atom Count:18
Formal Charge:0
Complexity:521
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:2
Feature 3D Donor Count:1
Feature 3D Ring Count:2
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:33

 

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