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821009-70-5 | Phosphinic acid, 4-isoquinolinyl-, butyl ester
CAS No: 821009-70-5 Catalog No: AG0051J3 MDL No:
Product Description
Catalog Number:
AG0051J3
Chemical Name:
Phosphinic acid, 4-isoquinolinyl-, butyl ester
CAS Number:
821009-70-5
Molecular Formula:
C13H16NO2P
Molecular Weight:
249.2454
IUPAC Name:
butoxy-isoquinolin-4-yl-oxophosphanium
InChI:
InChI=1S/C13H15NO2P/c1-2-3-8-16-17(15)13-10-14-9-11-6-4-5-7-12(11)13/h4-7,9-10H,2-3,8H2,1H3/q+1
InChI Key:
HXAJTMFEWKQSSA-UHFFFAOYSA-N
SMILES:
CCCCOP(=O)c1cncc2c1cccc2
Properties
Complexity:
260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.084g/mol
Formal Charge:
1
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.242g/mol
Monoisotopic Mass:
248.084g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
39.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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