ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetraazacyclotetradecan-1-yl]acetate

• ChemBase ID: 296307
• Molecular Formular: C26H48N4O8
• Molecular Mass: 544.68132
• Monoisotopic Mass: 544.34721452
• SMILES: CCOC(=O)CN1CCCN(CCN(CCCN(CC1)CC(=O)OCC)CC(=O)OCC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1CCCN(CCN(CCCN(CC1)CC(=O)OCC)CC(=O)OCC)CC(=O)OCC
• InChI: InChI=1S/C26H48N4O8/c1-5-35-23(31)19-27-11-9-12-29(21-25(33)37-7-3)17-18-30(22-26(34)38-8-4)14-10-13-28(16-15-27)20-24(32)36-6-2/h5-22H2,1-4H3
• InChIKey: HGPDBLIYOCNCEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetraazacyclotetradecan-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetraazacyclotetradecan-1-yl]acetate
• Synonyms: TETAEt; Cyclam-N,N',N",N'"-tetraacetic acid tetraethyl ester; 1,4,8,11-Tetrakis(ethoxycarbonylmethyl)-1,4,8,11-tetraazacyclotetradecane; 1,4,8,11-四(乙氧碳酰甲基)-1,4,8,11-四氮环十四烷

Database IDs

• CAS Number: 126320-57-8
• MDL Number: MFCD09263316
• PubChem SID: 180681838
• PubChem CID: 14434738

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -2.7826245
• LogD (pH = 7.4): -0.19867888
• Log P: 0.11723884
• Molar Refractivity: 144.2164 cm^3
• Polarizability: 57.122707 Å^3
• Polar Surface Area: 118.16 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 87-89°C

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