1,4-di-tert-butyl 7-[(2,2-dimethylpropanoyl)oxy]-1,4,7,10-tetraazacyclododecane-1,4-dicarboxylate

• ChemBase ID: 296193
• Molecular Formular: C23H44N4O6
• Molecular Mass: 472.61866
• Monoisotopic Mass: 472.32608515
• SMILES: CC(C)(C)C(=O)ON1CCNCCN(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CCNCCN(CC1)C(=O)OC(C)(C)C)OC(=O)C(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C23H44N4O6/c1-21(2,3)18(28)33-27-13-11-24-10-12-25(19(29)31-22(4,5)6)14-15-26(16-17-27)20(30)32-23(7,8)9/h24H,10-17H2,1-9H3
• InChIKey: HPGPRCORCGDUIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-di-tert-butyl 7-[(2,2-dimethylpropanoyl)oxy]-1,4,7,10-tetraazacyclododecane-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-di-tert-butyl 7-[(2,2-dimethylpropanoyl)oxy]-1,4,7,10-tetraazacyclododecane-1,4-dicarboxylate
• Synonyms: N,N',N''-Tri-Boc-cyclen; 1,4,7-Tris(tert-butoxycarbonyl)-1,4,7,10-tetraazacyclododecane; 1,4,7-Tri-Boc-1,4,7,10-tetraazacyclododecane; 1,4,7-三-Boc--1,4,7,10-四氮杂环十二烷

Database IDs

• CAS Number: 175854-39-4
• MDL Number: MFCD09953471
• PubChem SID: 180681724
• PubChem CID: 42552930

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22492096
• LogD (pH = 7.4): 1.9584054
• Log P: 2.6693542
• Molar Refractivity: 125.5063 cm^3
• Polarizability: 50.033318 Å^3
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

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