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76824-86-7 | 3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-6,7-dimethoxy-
CAS No: 76824-86-7 Catalog No: AG005HK9 MDL No:MFCD06661901
Product Description
Catalog Number:
AG005HK9
Chemical Name:
3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-6,7-dimethoxy-
CAS Number:
76824-86-7
Molecular Formula:
C12H15NO4
Molecular Weight:
237.2518
MDL Number:
MFCD06661901
IUPAC Name:
6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
InChI:
InChI=1S/C12H15NO4/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2/h4-5,9,13H,3,6H2,1-2H3,(H,14,15)
InChI Key:
BWYXEHBJIMGDEB-UHFFFAOYSA-N
SMILES:
COc1cc2CC(NCc2cc1OC)C(=O)O
Properties
Complexity:
284
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.1g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
237.255g/mol
Monoisotopic Mass:
237.1g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
67.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.4
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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