≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Protected from light,Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
DOTA-tris(tBu)ester NHS ester is a derivative of DOTA for the labeling of peptides and antibodies.
Form:Solid
| Canonical Smiles | CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)ON2C(=O)CCC2=O)CC(=O)OC(C)(C)C |
|---|---|
| IUPAC Name | tert-butyl 2-[7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate |
| InChIKey | XIICJKXKEDCZEE-UHFFFAOYSA-N |
| INCHI | 1S/C32H55N5O10/c1-30(2,3)44-26(40)20-33-12-14-34(21-27(41)45-31(4,5)6)16-18-36(23-29(43)47-37-24(38)10-11-25(37)39)19-17-35(15-13-33)22-28(42)46-32(7,8)9/h10-23H2,1-9H3 |
| Isomeric SMILES | CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)ON2C(=O)CCC2=O)CC(=O)OC(C)(C)C |
| PubChem CID | 11216035 |
| Molecular Weight | 669.8 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Tetracarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetracarboxylic acids and derivatives |
| Alternative Parents | Alpha amino acid esters Pyrrolidine-2-ones Dicarboximides Trialkylamines Lactams Carboxylic acid esters Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Alpha-amino acid ester - Tetracarboxylic acid or derivatives - Alpha-amino acid or derivatives - Pyrrolidone - 2-pyrrolidone - Dicarboximide - Pyrrolidine - Amino acid or derivatives - Carboxylic acid ester - Lactam - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Amine - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
| External Descriptors | Not available |
| Solubility | DMSO : 100 mg/mL (149.30 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 669.800 g/mol |
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 16 |
| Exact Mass | 669.395 Da |
| Monoisotopic Mass | 669.395 Da |
| Topological Polar Surface Area | 156.000 Ų |
| Heavy Atom Count | 47 |
| Formal Charge | 0 |
| Complexity | 1060.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
