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

• ChemBase ID: 296341
• Molecular Formular: C20H38N4O6
• Molecular Mass: 430.53892
• Monoisotopic Mass: 430.27913496
• SMILES: CCOC(=O)CN1CCNCCN(CCN(CC1)CC(=O)OCC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1CCN(CCNCCN(CC1)CC(=O)OCC)CC(=O)OCC
• InChI: InChI=1S/C20H38N4O6/c1-4-28-18(25)15-22-9-7-21-8-10-23(16-19(26)29-5-2)12-14-24(13-11-22)17-20(27)30-6-3/h21H,4-17H2,1-3H3
• InChIKey: BPEUICGMDOXPJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate
• Synonyms: DO3AEt; Cyclen-N,N',N"-triacetic acid triethyl ester; 1,4,7-Tris(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane; 1,4,7-三(乙氧羰基甲基)-1,4,7,10-四氮杂环十四烷

Database IDs

• CAS Number: 114873-52-8
• MDL Number: MFCD09263320
• PubChem SID: 180681872
• PubChem CID: 10906130

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.748804
• LogD (pH = 7.4): -2.6119082
• Log P: -0.3664139
• Molar Refractivity: 113.5886 cm^3
• Polarizability: 45.288322 Å^3
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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