Name: Name:1H-1,4,7-Triazonine-1,4,7-triacetic acid, hexahydro-2-[(4-isothiocyanatophenyl)methyl]-
Brand: Angene
SKU: AG001F0B
Rating: 90 (10 reviews)

1H-1,4,7-Triazonine-1,4,7-triacetic acid, hexahydro-2-[(4-isothiocyanatophenyl)methyl]-

CAS No.:

147597-66-8

Catalog Number:

AG001F0B

Molecular Formula:

C20H26N4O6S

Molecular Weight:

450.5086

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Purity

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Product Description

Catalog Number:

AG001F0B

Chemical Name:

1H-1,4,7-Triazonine-1,4,7-triacetic acid, hexahydro-2-[(4-isothiocyanatophenyl)methyl]-

CAS Number:

147597-66-8

Molecular Formula:

C20H26N4O6S

Molecular Weight:

450.5086

MDL Number:

MFCD20134098

IUPAC Name:

2-[4,7-bis(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid

InChI:

InChI=1S/C20H26N4O6S/c25-18(26)11-22-5-6-23(12-19(27)28)10-17(24(8-7-22)13-20(29)30)9-15-1-3-16(4-2-15)21-14-31/h1-4,17H,5-13H2,(H,25,26)(H,27,28)(H,29,30)

InChI Key:

ABEIJMWLNYUWMD-UHFFFAOYSA-N

SMILES:

S=C=Nc1ccc(cc1)CC1CN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O

Properties

Complexity:

679

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

450.157g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

450.51g/mol

Monoisotopic Mass:

450.157g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

166A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-4.5

Literature

Title	Journal
In vitro and in vivo evaluation of a 64Cu-labeled NOTA-Bn-SCN-Aoc-bombesin analogue in gastrin-releasing peptide receptor expressing prostate cancer.	Nuclear medicine and biology 20120701
Development of 68Ga-labeled mannosylated human serum albumin (MSA) as a lymph node imaging agent for positron emission tomography.	Nuclear medicine and biology 20110401
Development of a ¹⁷⁷Lu-labeled RGD derivative for targeting angiogenesis.	Cancer biotherapy & radiopharmaceuticals 20101201
Preparation of a promising angiogenesis PET imaging agent: 68Ga-labeled c(RGDyK)-isothiocyanatobenzyl-1,4,7-triazacyclononane-1,4,7-triacetic acid and feasibility studies in mice.	Journal of nuclear medicine : official publication, Society of Nuclear Medicine 20080501