ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate

• ChemBase ID: 296273
• Molecular Formular: C24H44N4O8
• Molecular Mass: 516.62816
• Monoisotopic Mass: 516.31591439
• SMILES: CCOC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OCC)CC(=O)OCC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OCC)CC(=O)OCC)CC(=O)OCC
• InChI: InChI=1S/C24H44N4O8/c1-5-33-21(29)17-25-9-11-26(18-22(30)34-6-2)13-15-28(20-24(32)36-8-4)16-14-27(12-10-25)19-23(31)35-7-3/h5-20H2,1-4H3
• InChIKey: SHXTUKRRXWXLMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate
• Synonyms: Cyclen-N,N',N",N'"-tetraacetic acid tetraethyl ester; 1,4,7,10-Tetrakis(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane; DOTAEt; 1,4,7,10-四(乙氧羰基甲基)-1,4,7,10-四氮环十四烷

Database IDs

• CAS Number: 137076-50-7
• MDL Number: MFCD09263313
• PubChem SID: 180681804
• PubChem CID: 5255369

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -2.4537675
• LogD (pH = 7.4): -0.24366531
• Log P: -0.0026806346
• Molar Refractivity: 134.4856 cm^3
• Polarizability: 53.457336 Å^3
• Polar Surface Area: 118.16 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A