1-benzyl-1,4,8,11-tetraazacyclotetradecane

• ChemBase ID: 296262
• Molecular Formular: C17H30N4
• Molecular Mass: 290.4469
• Monoisotopic Mass: 290.24704698
• SMILES: c1ccc(cc1)CN1CCCNCCNCCCNCC1
• Canonical SMILES: C1CNCCN(CCCNCCNC1)Cc1ccccc1
• InChI: InChI=1S/C17H30N4/c1-2-6-17(7-3-1)16-21-14-5-10-19-12-11-18-8-4-9-20-13-15-21/h1-3,6-7,18-20H,4-5,8-16H2
• InChIKey: WNEKVKFZHNGHEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1,4,8,11-tetraazacyclotetradecane
• IUPAC Traditional name: 1-benzyl-1,4,8,11-tetraazacyclotetradecane
• Synonyms: N-Benzylcyclam; 1-Benzyl-1,4,8,11-tetraazacyclotetradecane; 1-苄基-1,4,8,11-四氮环十四烷

Database IDs

• CAS Number: 132723-93-4
• MDL Number: MFCD09263311
• PubChem SID: 180681793
• PubChem CID: 10913285

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.5047984
• LogD (pH = 7.4): -3.9380543
• Log P: 0.7698269
• Molar Refractivity: 90.5357 cm^3
• Polarizability: 36.02269 Å^3
• Polar Surface Area: 39.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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