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158984-83-9 | 2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-6-hydroxy-, 1,1-dimethylethyl ester
CAS No: 158984-83-9 Catalog No: AG001R27 MDL No:MFCD08275034
Product Description
Catalog Number:
AG001R27
Chemical Name:
2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-6-hydroxy-, 1,1-dimethylethyl ester
CAS Number:
158984-83-9
Molecular Formula:
C14H19NO3
Molecular Weight:
249.3056
MDL Number:
MFCD08275034
IUPAC Name:
tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
InChI:
InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-7-6-10-8-12(16)5-4-11(10)9-15/h4-5,8,16H,6-7,9H2,1-3H3
InChI Key:
IVHHZZKGSYGTKZ-UHFFFAOYSA-N
SMILES:
Oc1ccc2c(c1)CCN(C2)C(=O)OC(C)(C)C
Properties
Complexity:
311
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.136g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
249.31g/mol
Monoisotopic Mass:
249.136g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| Design and evaluation of fragment-like estrogen receptor tetrahydroisoquinoline ligands from a scaffold-detection approach. | Journal of medicinal chemistry 20110414 |
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