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82771-59-3 | 1-(1,2,3,4-Tetrahydroisoquinolin-7-yl);ethanone
CAS No: 82771-59-3 Catalog No: AG004TFQ MDL No:MFCD11505107
Product Description
Catalog Number:
AG004TFQ
Chemical Name:
1-(1,2,3,4-Tetrahydroisoquinolin-7-yl);ethanone
CAS Number:
82771-59-3
Molecular Formula:
C11H13NO
Molecular Weight:
175.2270
MDL Number:
MFCD11505107
IUPAC Name:
1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
InChI:
InChI=1S/C11H13NO/c1-8(13)10-3-2-9-4-5-12-7-11(9)6-10/h2-3,6,12H,4-5,7H2,1H3
InChI Key:
KKJBHMRJVQULAV-UHFFFAOYSA-N
SMILES:
CC(=O)c1ccc2c(c1)CNCC2
Properties
Complexity:
202
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.1g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
175.231g/mol
Monoisotopic Mass:
175.1g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
29.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
Literature
| Title | Journal |
|---|---|
| Synthesis of 4,5,6,7-tetrahydrothieno[3,2-c]pyridines and comparison with their isosteric 1,2,3,4-tetrahydroisoquinolines as inhibitors of phenylethanolamine N-methyltransferase. | Bioorganic & medicinal chemistry 20080101 |
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