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102585-04-6 | 9H-Xanthene-9-carboxylic acid, 9-hydroxy-, 1-azabicyclo[2.2.2]oct-3-yl ester
CAS No: 102585-04-6 Catalog No: AG0007TG MDL No:
Product Description
Catalog Number:
AG0007TG
Chemical Name:
9H-Xanthene-9-carboxylic acid, 9-hydroxy-, 1-azabicyclo[2.2.2]oct-3-yl ester
CAS Number:
102585-04-6
Molecular Formula:
C21H21NO4
Molecular Weight:
351.3957
IUPAC Name:
1-azabicyclo[2.2.2]octan-3-yl 9-hydroxyxanthene-9-carboxylate
InChI:
InChI=1S/C21H21NO4/c23-20(26-19-13-22-11-9-14(19)10-12-22)21(24)15-5-1-3-7-17(15)25-18-8-4-2-6-16(18)21/h1-8,14,19,24H,9-13H2
InChI Key:
HQPXRUWNRQRMCU-UHFFFAOYSA-N
SMILES:
O=C(C1(O)c2ccccc2Oc2c1cccc2)OC1CN2CCC1CC2
Properties
Complexity:
522
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
351.147g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
351.402g/mol
Monoisotopic Mass:
351.147g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
59A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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