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83658-26-8 | 3,4-Dihydro-1-(2-fluorophenyl)-3-isoquinolineethanamine ethanedioate (1:2)
CAS No: 83658-26-8 Catalog No: AG0056V8 MDL No:
Product Description
Catalog Number:
AG0056V8
Chemical Name:
3,4-Dihydro-1-(2-fluorophenyl)-3-isoquinolineethanamine ethanedioate (1:2)
CAS Number:
83658-26-8
Molecular Formula:
C21H21FN2O8
Molecular Weight:
448.3984
IUPAC Name:
2-[1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]ethanamine;oxalic acid
InChI:
InChI=1S/C17H17FN2.2C2H2O4/c18-16-8-4-3-7-15(16)17-14-6-2-1-5-12(14)11-13(20-17)9-10-19;2*3-1(4)2(5)6/h1-8,13H,9-11,19H2;2*(H,3,4)(H,5,6)
InChI Key:
BGVKBWCHPRTPNO-UHFFFAOYSA-N
SMILES:
OC(=O)C(=O)O.OC(=O)C(=O)O.NCCC1Cc2ccccc2C(=N1)c1ccccc1F
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
448.128g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
448.403g/mol
Monoisotopic Mass:
448.128g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
188A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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