Home Other Building Blocks 1,4,7-Triazacyclononane-N,N',N''-triacetic acid

1,4,7-Triazacyclononane-N,N',N''-triacetic acid

CAS No.:
56491-86-2
Catalog Number:
AG00377I
Molecular Formula:
C12H21N3O6
Molecular Weight:
303.3116
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Product Description
Catalog Number:
AG00377I
Chemical Name:
1,4,7-Triazacyclononane-N,N',N''-triacetic acid
CAS Number:
56491-86-2
Molecular Formula:
C12H21N3O6
Molecular Weight:
303.3116
MDL Number:
MFCD00137938
IUPAC Name:
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
InChI:
InChI=1S/C12H21N3O6/c16-10(17)7-13-1-2-14(8-11(18)19)5-6-15(4-3-13)9-12(20)21/h1-9H2,(H,16,17)(H,18,19)(H,20,21)
InChI Key:
JHALWMSZGCVVEM-UHFFFAOYSA-N
SMILES:
OC(=O)CN1CCN(CCN(CC1)CC(=O)O)CC(=O)O
NSC Number:
696860
Properties
Complexity:
320  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.143g/mol
Formal Charge:
0
Heavy Atom Count:
21  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
303.315g/mol
Monoisotopic Mass:
303.143g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-7.9  
Literature
Title Journal
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Properties