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1134327-89-1 | 2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-4-oxo-, 1,1-dimethylethyl ester
CAS No: 1134327-89-1 Catalog No: AG0008KO MDL No:MFCD11041389
Product Description
Catalog Number:
AG0008KO
Chemical Name:
2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-4-oxo-, 1,1-dimethylethyl ester
CAS Number:
1134327-89-1
Molecular Formula:
C14H17NO3
Molecular Weight:
247.2897
MDL Number:
MFCD11041389
IUPAC Name:
tert-butyl 4-oxo-1,3-dihydroisoquinoline-2-carboxylate
InChI:
InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-8-10-6-4-5-7-11(10)12(16)9-15/h4-7H,8-9H2,1-3H3
InChI Key:
VDWNRRPJKYCCHY-UHFFFAOYSA-N
SMILES:
O=C(N1CC(=O)c2c(C1)cccc2)OC(C)(C)C
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.121g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
247.294g/mol
Monoisotopic Mass:
247.121g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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