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146515-39-1 | 3-Isoquinolinecarboxylic acid, 7,8-dihydroxy-, methyl ester
CAS No: 146515-39-1 Catalog No: AG001E3K MDL No:
Product Description
Catalog Number:
AG001E3K
Chemical Name:
3-Isoquinolinecarboxylic acid, 7,8-dihydroxy-, methyl ester
CAS Number:
146515-39-1
Molecular Formula:
C11H9NO4
Molecular Weight:
219.1935
IUPAC Name:
methyl 7,8-dihydroxyisoquinoline-3-carboxylate
InChI:
InChI=1S/C11H9NO4/c1-16-11(15)8-4-6-2-3-9(13)10(14)7(6)5-12-8/h2-5,13-14H,1H3
InChI Key:
FYZSTQBJIYNWIC-UHFFFAOYSA-N
SMILES:
COC(=O)c1ncc2c(c1)ccc(c2O)O
NSC Number:
666242
Properties
Complexity:
271
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.053g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
219.196g/mol
Monoisotopic Mass:
219.053g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
79.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| Hydroxylated aromatic inhibitors of HIV-1 integrase. | Journal of medicinal chemistry 19951013 |
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