2-{4,7,10-tris[2-(tert-butoxy)-2-oxoethyl]-1,4,7,10-tetraazacyclododecan-1-yl}acetic acid

• ChemBase ID: 141789
• Molecular Formular: C28H52N4O8
• Molecular Mass: 572.73448
• Monoisotopic Mass: 572.37851464
• SMILES: CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H52N4O8/c1-26(2,3)38-23(35)19-30-12-10-29(18-22(33)34)11-13-31(20-24(36)39-27(4,5)6)15-17-32(16-14-30)21-25(37)40-28(7,8)9/h10-21H2,1-9H3,(H,33,34)
• InChIKey: RVUXZXMKYMSWOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,7,10-tris[2-(tert-butoxy)-2-oxoethyl]-1,4,7,10-tetraazacyclododecan-1-yl}acetic acid
• IUPAC Traditional name: {4,7,10-tris[2-(tert-butoxy)-2-oxoethyl]-1,4,7,10-tetraazacyclododecan-1-yl}acetic acid
• Synonyms: DOTA-tri-t-Bu-ester; Tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate; 1,4,7,10-四氮杂环十二烷-1,4,7,10-四乙酸三叔丁酯; 三叔丁基1,4,7,10-四氮杂环十二烷-1,4,7,10-四乙酸

Database IDs

• CAS Number: 137076-54-1
• MDL Number: MFCD02259697
• PubChem SID: 24886777; 162236023
• PubChem CID: 11606627

CALCULATED PROPERTIES

• Acid pKa: 1.808491
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -2.2870975
• LogD (pH = 7.4): -1.2134073
• Log P: -1.178908
• Molar Refractivity: 152.1389 cm^3
• Polarizability: 60.544083 Å^3
• Polar Surface Area: 129.16 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

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

Product Information

• Purity: ≥95.0% (CHN)
• Empirical Formula (Hill Notation): C28H52N4O8

DETAILS

Sigma Aldrich - 75061

Packaging
100 mg in poly bottle