tert-butyl 2-{4,7-bis[2-(tert-butoxy)-2-oxoethyl]-1,4,7,10-tetraazacyclododecan-1-yl}acetate

• ChemBase ID: 141788
• Molecular Formular: C26H50N4O6
• Molecular Mass: 514.6984
• Monoisotopic Mass: 514.37303534
• SMILES: CC(C)(C)OC(=O)CN1CCNCCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)CN1CCN(CCNCCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H50N4O6/c1-24(2,3)34-21(31)18-28-12-10-27-11-13-29(19-22(32)35-25(4,5)6)15-17-30(16-14-28)20-23(33)36-26(7,8)9/h27H,10-20H2,1-9H3
• InChIKey: NMHVTLJFPDOJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{4,7-bis[2-(tert-butoxy)-2-oxoethyl]-1,4,7,10-tetraazacyclododecan-1-yl}acetate
• IUPAC Traditional name: tert-butyl 2-{4,7-bis[2-(tert-butoxy)-2-oxoethyl]-1,4,7,10-tetraazacyclododecan-1-yl}acetate
• Synonyms: DO3A-t-Bu-ester; Tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7-triacetate; DO3AtBu; Cyclen-N,N',N"-triacetic acid tri-tert-butyl ester; 1,4,7-Tris(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane; DO3A-叔丁酯; 1,4,7,10-四氮杂环十二烷-1,4,7-三乙酸三叔丁酯; 1,4,7-三(叔丁氧碳酰甲基)-1,4,7,10-氮杂环十四烷

Database IDs

• CAS Number: 122555-91-3
• MDL Number: MFCD05865261
• PubChem SID: 162236022; 24886775
• PubChem CID: 11237632

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.8395822
• LogD (pH = 7.4): -0.55755943
• Log P: 1.7250412
• Molar Refractivity: 140.7596 cm^3
• Polarizability: 56.305023 Å^3
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (CHN)
• Impurities: ≤4% water
• Empirical Formula (Hill Notation): C26H50N4O6

DETAILS

Sigma Aldrich - 75058

Packaging
100 mg in poly bottle