1,11-di-tert-butyl 4-[(2,2-dimethylpropanoyl)oxy]-1,4,8,11-tetraazacyclotetradecane-1,11-dicarboxylate

• ChemBase ID: 296304
• Molecular Formular: C25H48N4O6
• Molecular Mass: 500.67182
• Monoisotopic Mass: 500.35738528
• SMILES: CC(C)(C)C(=O)ON1CCCNCCN(CCCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCN(CCNCCCN(CC1)OC(=O)C(C)(C)C)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C25H48N4O6/c1-23(2,3)20(30)35-29-16-10-12-26-13-17-27(21(31)33-24(4,5)6)14-11-15-28(18-19-29)22(32)34-25(7,8)9/h26H,10-19H2,1-9H3
• InChIKey: LOURULBYLLGQAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,11-di-tert-butyl 4-[(2,2-dimethylpropanoyl)oxy]-1,4,8,11-tetraazacyclotetradecane-1,11-dicarboxylate
• IUPAC Traditional name: 1,11-di-tert-butyl 4-[(2,2-dimethylpropanoyl)oxy]-1,4,8,11-tetraazacyclotetradecane-1,11-dicarboxylate
• Synonyms: N,N',N''-Tri-Boc-cyclam; 1,4,8-Tris(tert-butoxycarbonyl)-1,4,8,11-tetraazacyclotetradecane; 1,4,8-Tri-Boc-1,4,8,11-tetraazacyclotetradecane; 1,4,8-三-Boc-1,4,8,11-四氮杂环十四烷

Database IDs

• CAS Number: 170161-27-0
• MDL Number: MFCD09263315
• PubChem SID: 180681835
• PubChem CID: 42552960

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14311069
• LogD (pH = 7.4): 1.4499388
• Log P: 2.7892735
• Molar Refractivity: 135.2371 cm^3
• Polarizability: 53.70314 Å^3
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 48-54°C

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