1,4,8,11-tetraazacyclotetradecane-5,7-dione

• ChemBase ID: 147409
• Molecular Formular: C10H20N4O2
• Molecular Mass: 228.2914
• Monoisotopic Mass: 228.1586259
• SMILES: C1CNCCNC(=O)CC(=O)NCCNC1
• Canonical SMILES: O=C1NCCNCCCNCCNC(=O)C1
• InChI: InChI=1S/C10H20N4O2/c15-9-8-10(16)14-7-5-12-3-1-2-11-4-6-13-9/h11-12H,1-8H2,(H,13,15)(H,14,16)
• InChIKey: BGVLBVASHIQNIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,8,11-tetraazacyclotetradecane-5,7-dione
• IUPAC Traditional name: 1,4,8,11-tetraazacyclotetradecane-5,7-dione
• Synonyms: Dioxocyclam; 1,4,8,11-Tetraazacyclotetradecane-5,7-dione; 二氧环胺; 1,4,8,11-四氮杂环十四烷-5,7-二酮

Database IDs

• CAS Number: 63972-19-0
• MDL Number: MFCD00075005
• Beilstein Number: 1214926
• PubChem SID: 162241597; 24860107
• PubChem CID: 196413

CALCULATED PROPERTIES

• Acid pKa: 12.7077675
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -6.7203565
• LogD (pH = 7.4): -4.0538344
• Log P: -2.3380225
• Molar Refractivity: 60.7708 cm^3
• Polarizability: 23.91848 Å^3
• Polar Surface Area: 82.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-176 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3259 8/PG 2

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C10H20N4O2

DETAILS

Sigma Aldrich - 333166

Packaging
1 g in glass bottle