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

• ChemBase ID: 178235
• Molecular Formular: C20H40N4O4
• Molecular Mass: 400.556
• Monoisotopic Mass: 400.30495578
• SMILES: N1(CCNCCN(CCNCC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)CN1CCNCCN(CCNCC1)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H40N4O4/c1-19(2,3)27-17(25)15-23-11-7-21-9-13-24(14-10-22-8-12-23)16-18(26)28-20(4,5)6/h21-22H,7-16H2,1-6H3
• InChIKey: OERWIIJOLSXGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{7-[2-(tert-butoxy)-2-oxoethyl]-1,4,7,10-tetraazacyclododecan-1-yl}acetate
• IUPAC Traditional name: tert-butyl 2-{7-[2-(tert-butoxy)-2-oxoethyl]-1,4,7,10-tetraazacyclododecan-1-yl}acetate
• Synonyms: Cyclen-1,7-diacetic acid di-tert-butyl ester; DO2AtBu; 1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane; NSC 696842; 1,4,7,10-Tetraazacyclododecane-1,7-diacetic Acid 1,7-Bis(1,1-dimethylethyl) Ester; 1,7-二-(N-叔丁氧羰基甲基)-1,4,7,10-四氮杂环十二烷

Database IDs

• CAS Number: 162148-48-3
• MDL Number: MFCD09263303
• PubChem SID: 164234145
• PubChem CID: 393881

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.719464
• LogD (pH = 7.4): -3.6745799
• Log P: 0.66415626
• Molar Refractivity: 110.8056 cm^3
• Polarizability: 44.478027 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Diethyl Ether
• Apperance: Pale-Yellow Solid

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: P280G-P305+P351+P338

DETAILS

Toronto Research Chemicals - T283990

Intermediate in the preparation of chelating agents.

REFERENCES

• Kim, Y., et al.: J. Med. Chem., 51, 2971 (2008)
• Burchardt, C., et al.: Bioorg. Med. Chem. Lett., 19, 3498 (2008)