1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane

• ChemBase ID: 150797
• Molecular Formular: C14H32N4
• Molecular Mass: 256.43068
• Monoisotopic Mass: 256.26269704
• SMILES: CN1CCCN(CCN(CCCN(CC1)C)C)C
• Canonical SMILES: CN1CCCN(C)CCN(CCCN(CC1)C)C
• InChI: InChI=1S/C14H32N4/c1-15-7-5-8-17(3)13-14-18(4)10-6-9-16(2)12-11-15/h5-14H2,1-4H3
• InChIKey: HRFJEOWVAGSJNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane
• IUPAC Traditional name: 1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane
• Synonyms: 1,4,8,11-Tetramethyl-1,4,8,11-tetraazacyclotetradecane; 1,4,8,11-Tetramethylcyclam; 1,4,8,11-四甲基-1,4,8,11-四氮杂环十四烷; 1,4,8,11-四甲基-1,4,8,11-四氮环十四烷

Database IDs

• CAS Number: 41203-22-9
• MDL Number: MFCD00005106
• Beilstein Number: 1210788
• PubChem SID: 24857072; 24889007; 162244957
• PubChem CID: 123502

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -6.3967533
• LogD (pH = 7.4): -3.5534472
• Log P: 0.19449757
• Molar Refractivity: 81.8072 cm^3
• Polarizability: 31.930035 Å^3
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 34-36°C; 38-42 °C; 38-42 °C(lit.)
• Flash Point: >110°C(230°F); 110 °C; 230 °F

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C14H32N4

DETAILS

Sigma Aldrich - 282804

Packaging
1 g in glass bottle

Sigma Aldrich - 87923

Other Notes
Ligand forming complexes with transition metals1,2,3