1-benzyl-1,4,7,10-tetraazacyclododecane

• ChemBase ID: 296239
• Molecular Formular: C15H26N4
• Molecular Mass: 262.39374
• Monoisotopic Mass: 262.21574685
• SMILES: c1ccc(cc1)CN1CCNCCNCCNCC1
• Canonical SMILES: N1CCN(CCNCCNCC1)Cc1ccccc1
• InChI: InChI=1S/C15H26N4/c1-2-4-15(5-3-1)14-19-12-10-17-8-6-16-7-9-18-11-13-19/h1-5,16-18H,6-14H2
• InChIKey: FURLCQRFFWBENR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1,4,7,10-tetraazacyclododecane
• IUPAC Traditional name: 1-benzyl-1,4,7,10-tetraazacyclododecane
• Synonyms: 1-Benzylcyclen; 1-Benzyl-1,4,7,10-tetraazacyclododecane; 1-苄基-1,4,7,10-四氮杂环十二烷

Database IDs

• CAS Number: 112193-83-6
• MDL Number: MFCD09263310
• PubChem SID: 180681770
• PubChem CID: 10084082

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.4655366
• LogD (pH = 7.4): -4.097813
• Log P: 0.6499074
• Molar Refractivity: 80.8049 cm^3
• Polarizability: 32.32925 Å^3
• Polar Surface Area: 39.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86°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