1,4,7-tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7-tricarboxylate

• ChemBase ID: 142595
• Molecular Formular: C23H44N4O6
• Molecular Mass: 472.61866
• Monoisotopic Mass: 472.32608515
• SMILES: CC(C)(C)OC(=O)N1CCNCCN(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)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C23H44N4O6/c1-21(2,3)31-18(28)25-12-10-24-11-13-26(19(29)32-22(4,5)6)15-17-27(16-14-25)20(30)33-23(7,8)9/h24H,10-17H2,1-9H3
• InChIKey: ZXASHTYJQJMCQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7-tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7-tricarboxylate
• IUPAC Traditional name: 1,4,7-tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7-tricarboxylate
• Synonyms: N,N′,N′′-Tri-Boc-cyclen; 1,4,7-Tri-Boc-1,4,7,10-tetraazacyclododecane; N,N′,N′′-三叔丁氧羰基轮环藤宁; 1,4,7-三叔丁氧羰基-1,4,7,10-四氮杂环十二烷

Database IDs

• CAS Number: 175854-39-4
• MDL Number: MFCD09953471
• PubChem SID: 162236822
• PubChem CID: 10885210

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0356265
• LogD (pH = 7.4): 2.2858446
• Log P: 2.3919656
• Molar Refractivity: 125.8829 cm^3
• Polarizability: 49.65531 Å^3
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.5%; 98%
• Empirical Formula (Hill Notation): C23H44N4O6

DETAILS

Sigma Aldrich - 711683

Application
Building block used to attach the Cyclen azacrown to a molecular scaffold1, building block for a trifold cyclen Zn complex as phosphate dianion receptor in aqueous solution2
Packaging
250 mg in poly bottle