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116140-19-3 | 4-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-
CAS No: 116140-19-3 Catalog No: AG000BQ8 MDL No:MFCD08236715
Product Description
Catalog Number:
AG000BQ8
Chemical Name:
4-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-
CAS Number:
116140-19-3
Molecular Formula:
C10H11NO2
Molecular Weight:
177.1998
MDL Number:
MFCD08236715
IUPAC Name:
1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
InChI:
InChI=1S/C10H11NO2/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h1-4,9,11H,5-6H2,(H,12,13)
InChI Key:
UZNKRPSOIPMUBF-UHFFFAOYSA-N
SMILES:
OC(=O)C1CNCc2c1cccc2
Properties
Complexity:
205
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.079g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
177.203g/mol
Monoisotopic Mass:
177.079g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
49.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.7
Literature
| Title | Journal |
|---|---|
| Methyl trans-(±)-1-oxo-2-phenethyl-3-(thio-phen-2-yl)-1,2,3,4-tetra-hydro-isoquinoline-4-carboxyl-ate. | Acta crystallographica. Section E, Structure reports online 20090601 |
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