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72299-62-8 | Isoquinoline, 1,2,3,4-tetrahydro-7-iodo-
CAS No: 72299-62-8 Catalog No: AG005IDW MDL No:
Product Description
Catalog Number:
AG005IDW
Chemical Name:
Isoquinoline, 1,2,3,4-tetrahydro-7-iodo-
CAS Number:
72299-62-8
Molecular Formula:
C9H10IN
Molecular Weight:
259.0869
IUPAC Name:
7-iodo-1,2,3,4-tetrahydroisoquinoline
InChI:
InChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
InChI Key:
FFCFXJXBXUOFIU-UHFFFAOYSA-N
SMILES:
Ic1ccc2c(c1)CNCC2
Properties
Complexity:
138
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.986g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
259.09g/mol
Monoisotopic Mass:
258.986g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
12A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| Enzyme adaptation to inhibitor binding: a cryptic binding site in phenylethanolamine N-methyltransferase. | Journal of medicinal chemistry 20071004 |
| Structural, mutagenic, and kinetic analysis of the binding of substrates and inhibitors of human phenylethanolamine N-methyltransferase. | Journal of medicinal chemistry 20051117 |
| Molecular recognition of sub-micromolar inhibitors by the epinephrine-synthesizing enzyme phenylethanolamine N-methyltransferase. | Journal of medicinal chemistry 20040101 |
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