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121697-38-9 | 1,4,8,11-Tetraazacyclotetradecane-1,4,8,11-tetraacetic acid, 6-[[4-[(2-bromoacetyl)amino]phenyl]methyl]-
CAS No: 121697-38-9 Catalog No: AG0015LA MDL No:
Product Description
Catalog Number:
AG0015LA
Chemical Name:
1,4,8,11-Tetraazacyclotetradecane-1,4,8,11-tetraacetic acid, 6-[[4-[(2-bromoacetyl)amino]phenyl]methyl]-
CAS Number:
121697-38-9
Molecular Formula:
C27H40BrN5O9
Molecular Weight:
658.5386
IUPAC Name:
2-[6-[[4-[(2-bromoacetyl)amino]phenyl]methyl]-4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
InChI:
InChI=1S/C27H40BrN5O9/c28-13-23(34)29-22-4-2-20(3-5-22)12-21-14-32(18-26(39)40)10-8-30(16-24(35)36)6-1-7-31(17-25(37)38)9-11-33(15-21)19-27(41)42/h2-5,21H,1,6-19H2,(H,29,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChI Key:
GNTDHMNLBPOHHM-UHFFFAOYSA-N
SMILES:
BrCC(=O)Nc1ccc(cc1)CC1CN(CCN(CCCN(CCN(C1)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
Properties
Complexity:
853
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
657.201g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
658.547g/mol
Monoisotopic Mass:
657.201g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
191A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-8.1
Literature
| Title | Journal |
|---|---|
| Conjugation of monoclonal antibodies with TETA using activated esters: biological comparison of 64Cu-TETA-1A3 with 64Cu-BAT-2IT-1A3. | Cancer biotherapy & radiopharmaceuticals 20011201 |
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