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886363-95-7 | 3-Pyrrolidinecarboxylicacid, 1-[2-amino-1-(3-aminophenyl)ethyl]-
CAS No: 886363-95-7 Catalog No: AG004A1Y MDL No:
Product Description
Catalog Number:
AG004A1Y
Chemical Name:
3-Pyrrolidinecarboxylicacid, 1-[2-amino-1-(3-aminophenyl)ethyl]-
CAS Number:
886363-95-7
Molecular Formula:
C13H19N3O2
Molecular Weight:
249.3089
IUPAC Name:
1-[2-amino-1-(3-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C13H19N3O2/c14-7-12(9-2-1-3-11(15)6-9)16-5-4-10(8-16)13(17)18/h1-3,6,10,12H,4-5,7-8,14-15H2,(H,17,18)
InChI Key:
KAQMHGATDBSCMN-UHFFFAOYSA-N
SMILES:
NCC(c1cccc(c1)N)N1CCC(C1)C(=O)O
Properties
Complexity:
298
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.148g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
249.314g/mol
Monoisotopic Mass:
249.148g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
92.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.4
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